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Chemical ID: 4074159

Chemical ID:

4074159

Name [?]:

N-[4-(cyanomethyl)phenyl]-3,4-dimethoxy-benzenesulfonamide

SMILES [?]:

COc1ccc(cc1OC)S(=O)(=O)Nc2ccc(cc2)CC#N

InChi [?]:

InChI=1/C16H16N2O4S/c1-21-15-8-7-14(11-16(15)22-2)23(19,20)18-13-5-3-12(4-6-13)9-10-17/h3-8,11,18H,9H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,10,17,19,16,20,5,4,21,22,7,18,15,6,3,8,23,14,12,13,2,9,11/E:(3,4)(5,6)(19,20)/CRV:23.6/rA:23nCOCCCCCCOCSOONCCCCCCCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;d11;s11;s14;s15;d16;s17;d18;d15s19;s18;s21;t22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₆N₂O₄S
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	7.06956
Area:	524.3
Solvation:	-6.03795
Coulombic:	-27.7486

Bond Count [?]

All:	24
Single:	15
Double:	8
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	332.375
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	1.81
LogP (Chemaxon):	2.07

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