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Chemical ID: 7063058

CC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCc3ccccc3C2C4CCSC4

Chemical ID:

7063058

Name [?]:

N-[4-[(1-tetrahydrothiophen-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetamide

SMILES [?]:

CC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCc3ccccc3C2C4CCSC4

InChi [?]:

InChI=1/C21H24N2O3S2/c1-15(24)22-18-6-8-19(9-7-18)28(25,26)23-12-10-16-4-2-3-5-20(16)21(23)17-11-13-27-14-17/h2-9,17,21H,10-14H2,1H3,(H,22,24)

InChi Info:

AuxInfo=1/1/N:1,19,20,18,21,6,10,7,9,16,25,15,26,28,2,17,24,5,8,22,23,4,14,3,12,13,27,11/E:(6,7)(8,9)(25,26)/CRV:28.6/rA:28cCCONCCCCCCSOONCCCCCCCCCCCCSC/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s8;d11;d11;s11;s14;s15;s16;s17;d18;s19;d20;d17s21;s14s22;s23;s24;s25;s26;s24s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₄N₂O₃S₂
All Atoms:	52
Heavy Atoms:	28
Chiral Atoms:	3

ZAP Information [?]

Total:	10.0204
Area:	551.497
Solvation:	-3.76708
Coulombic:	-28.1484

Bond Count [?]

All:	31
Single:	22
Double:	9
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	416.559
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.37
LogP (Chemaxon):	3.1

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

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

Chemical Mix	Source	External ID	Descriptor	Value