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Chemical ID: 7469988

Cc1ccc(c(c1)C)NS(=O)(=O)c2ccc(cc2)NC(=O)CCCC(=O)OCCCc3ccccc3

Chemical ID:

7469988

Name [?]:

3-phenylpropyl 5-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]amino-5-oxo-pentanoate

SMILES [?]:

Cc1ccc(c(c1)C)NS(=O)(=O)c2ccc(cc2)NC(=O)CCCC(=O)OCCCc3ccccc3

InChi [?]:

InChI=1/C28H32N2O5S/c1-21-13-18-26(22(2)20-21)30-36(33,34)25-16-14-24(15-17-25)29-27(31)11-6-12-28(32)35-19-7-10-23-8-4-3-5-9-23/h3-5,8-9,13-18,20,30H,6-7,10-12,19H2,1-2H3,(H,29,31)

InChi Info:

AuxInfo=1/1/N:1,8,34,33,35,23,29,32,36,30,22,24,3,15,17,14,18,4,28,7,2,6,31,16,13,5,20,25,19,9,21,26,11,12,27,10/E:(4,5)(8,9)(14,15)(16,17)(33,34)/CRV:36.6/rA:36nCCCCCCCCNSOOCCCCCCNCOCCCCOOCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;d10;s10;s13;d14;s15;d16;d13s17;s16;s19;d20;s20;s22;s23;s24;d25;s25;s27;s28;s29;s30;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₂N₂O₅S
All Atoms:	68
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	15.1526
Area:	803.741
Solvation:	-4.94097
Coulombic:	-51.4064

Bond Count [?]

All:	38
Single:	25
Double:	13
Rotors:	14
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	508.63
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	4.91
LogP (Chemaxon):	5.51

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value