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Chemical ID: 5600751

CCCn1c2ccccc2nc1NC(=O)c3ccc(cc3)S(=O)(=O)N4CCCCCC4

Chemical ID:

5600751

Name [?]:

4-azepan-1-ylsulfonyl-N-(1-propylbenzoimidazol-2-yl)-benzamide

SMILES [?]:

CCCn1c2ccccc2nc1NC(=O)c3ccc(cc3)S(=O)(=O)N4CCCCCC4

InChi [?]:

InChI=1/C23H28N4O3S/c1-2-15-27-21-10-6-5-9-20(21)24-23(27)25-22(28)18-11-13-19(14-12-18)31(29,30)26-16-7-3-4-8-17-26/h5-6,9-14H,2-4,7-8,15-17H2,1H3,(H,24,25,28)

InChi Info:

AuxInfo=1/1/N:1,2,28,29,8,7,27,30,9,6,17,21,18,20,3,26,31,16,19,10,5,14,12,11,13,25,4,15,23,24,22/E:(3,4)(7,8)(11,12)(13,14)(16,17)(29,30)/CRV:31.6/rA:31nCCCNCCCCCCNCNCOCCCCCCSOONCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s4d11;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s19;d22;d22;s22;s25;s26;s27;s28;s29;s25s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₈N₄O₃S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	12.2587
Area:	657.658
Solvation:	-4.18275
Coulombic:	-41.6479

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	440.56
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.17
LogP (Chemaxon):	4.16

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value