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Chemical ID: 6219921

CC(=O)c1c(nc(s1)NC(=O)c2ccc(cc2)S(=O)(=O)N3CCc4ccccc4C3)c5ccccc5

Chemical ID:

6219921

Name [?]:

N-(5-acetyl-4-phenyl-thiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide

SMILES [?]:

CC(=O)c1c(nc(s1)NC(=O)c2ccc(cc2)S(=O)(=O)N3CCc4ccccc4C3)c5ccccc5

InChi [?]:

InChI=1/C27H23N3O4S2/c1-18(31)25-24(20-8-3-2-4-9-20)28-27(35-25)29-26(32)21-11-13-23(14-12-21)36(33,34)30-16-15-19-7-5-6-10-22(19)17-30/h2-14H,15-17H2,1H3,(H,28,29,32)

InChi Info:

AuxInfo=1/1/N:1,34,33,35,26,27,25,32,36,28,13,17,14,16,23,22,30,2,24,31,12,29,15,5,4,10,7,6,9,21,3,11,19,20,8,18/E:(3,4)(8,9)(11,12)(13,14)(33,34)/CRV:36.6/rA:36cCCOCCNCSNCOCCCCCCSOONCCCCCCCCCCCCCCC/rB:s1;d2;s2;d4;s5;d6;s4s7;s7;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;d18;d18;s18;s21;s22;s23;s24;d25;s26;d27;d24s28;s21s29;s5;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₃N₃O₄S₂
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	13.689
Area:	728.641
Solvation:	-4.52697
Coulombic:	-44.3041

Bond Count [?]

All:	40
Single:	25
Double:	15
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	517.621
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.9
LogP (Chemaxon):	4.38

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value