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Chemical ID: 4074902

Chemical ID:

4074902

Name [?]:

2-bromo-N-(2-hydroxy-2-phenyl-ethyl)-benzenesulfonamide

SMILES [?]:

c1ccc(cc1)C(CNS(=O)(=O)c2ccccc2Br)O

InChi [?]:

InChI=1/C14H14BrNO3S/c15-12-8-4-5-9-14(12)20(18,19)16-10-13(17)11-6-2-1-3-7-11/h1-9,13,16-17H,10H2

InChi Info:

AuxInfo=1/0/N:1,2,6,16,15,3,5,17,14,8,4,18,7,13,19,9,20,11,12,10/E:(2,3)(6,7)(18,19)/CRV:20.6/rA:20cCCCCCCCCNSOOCCCCCCBrO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;d10;s10;s13;d14;s15;d16;d13s17;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₄BrNO₃S
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	1

ZAP Information [?]

Total:	8.77584
Area:	485.147
Solvation:	-3.35284
Coulombic:	-31.1361

Bond Count [?]

All:	21
Single:	13
Double:	8
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	356.236
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	2.77
LogP (Chemaxon):	3.12

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value