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Chemical ID: 4198519

Chemical ID:

4198519

Name [?]:

3-bromo-4-methoxy-N-[(4-methoxyphenyl)methyl]benzenesulfonamide

SMILES [?]:

COc1ccc(cc1)CNS(=O)(=O)c2ccc(c(c2)Br)OC

InChi [?]:

InChI=1/C15H16BrNO4S/c1-20-12-5-3-11(4-6-12)10-17-22(18,19)13-7-8-15(21-2)14(16)9-13/h3-9,17H,10H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,22,5,7,4,8,15,16,19,9,6,3,14,18,17,20,10,12,13,2,21,11/E:(3,4)(5,6)(18,19)/CRV:22.6/rA:22nCOCCCCCCCNSOOCCCCCCBrOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;d11;s11;s14;d15;s16;d17;d14s18;s18;s17;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₆BrNO₄S
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	8.40193
Area:	534.243
Solvation:	-4.95415
Coulombic:	-26.6333

Bond Count [?]

All:	23
Single:	15
Double:	8
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	386.262
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.21
LogP (Chemaxon):	2.99

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