3-(2-cyanopropan-2-yl)benzenesulfonamide;3-(2-cyanopropan-2-yl)-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide

C36H40N4O6S2 — CID 158780059

IUPAC3-(2-cyanopropan-2-yl)benzenesulfonamide;3-(2-cyanopropan-2-yl)-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide
SMILESCC(C)(C#N)c1cccc(S(N)(=O)=O)c1.COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2cccc(C(C)(C)C#N)c2)cc1
InChIInChI=1S/C26H28N2O4S.C10H12N2O2S/c1-26(2,19-27)22-6-5-7-25(16-22)33(29,30)28(17-20-8-12-23(31-3)13-9-20)18-21-10-14-24(32-4)15-11-21;1-10(2,7-11)8-4-3-5-9(6-8)15(12,13)14/h5-16H,17-18H2,1-4H3;3-6H,1-2H3,(H2,12,13,14)
InChIKeyIQYPAYXJRQWAII-UHFFFAOYSA-N
MW688.87 g/mol
LogP6.03
Rot. Bonds11

About 3-(2-cyanopropan-2-yl)benzenesulfonamide;3-(2-cyanopropan-2-yl)-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide

3-(2-cyanopropan-2-yl)benzenesulfonamide;3-(2-cyanopropan-2-yl)-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide (PubChem CID 158780059) has the molecular formula C36H40N4O6S2 and a molecular weight of 688.87 g/mol. Its IUPAC name is 3-(2-cyanopropan-2-yl)benzenesulfonamide;3-(2-cyanopropan-2-yl)-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(2-cyanopropan-2-yl)benzenesulfonamide;3-(2-cyanopropan-2-yl)-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide
PubChem CID158780059
Molecular FormulaC36H40N4O6S2
Molecular Weight688.87 g/mol
Exact Mass688.24
IUPAC Name3-(2-cyanopropan-2-yl)benzenesulfonamide;3-(2-cyanopropan-2-yl)-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide
SMILESCC(C)(C#N)c1cccc(S(N)(=O)=O)c1.COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2cccc(C(C)(C)C#N)c2)cc1
InChIInChI=1S/C26H28N2O4S.C10H12N2O2S/c1-26(2,19-27)22-6-5-7-25(16-22)33(29,30)28(17-20-8-12-23(31-3)13-9-20)18-21-10-14-24(32-4)15-11-21;1-10(2,7-11)8-4-3-5-9(6-8)15(12,13)14/h5-16H,17-18H2,1-4H3;3-6H,1-2H3,(H2,12,13,14)
InChIKeyIQYPAYXJRQWAII-UHFFFAOYSA-N
XLogP6.03
TPSA163.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.87
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N,N-dibenzyl-4-methoxybenzenesulfonamide
CID 1005048
N-[(4-methoxyphenyl)methyl]-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 1161532
[[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-(3-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 11498230
4-methoxy-N-prop-2-enyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 112787907
3-acetyl-4-bromo-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 146592128
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 141361157
1-[[ethyl(sulfamoyl)amino]methyl]-4-methoxybenzene
CID 112686071
N-benzyl-4-hydroxy-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 125115855
ethyl 4-[[(4-methoxyphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate
CID 46371574
3-methoxybenzenesulfonamide
CID 14763060
3-amino-N-benzyl-N-(cyanomethyl)benzenesulfonamide
CID 61127015
N,N-bis[(4-methoxyphenyl)methyl]-3-nitro-4-phosphanylbenzenesulfonamide
CID 170368358

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanopropan-2-yl)benzenesulfonamide;3-(2-cyanopropan-2-yl)-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide?
The IUPAC name of 3-(2-cyanopropan-2-yl)benzenesulfonamide;3-(2-cyanopropan-2-yl)-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide (CID 158780059) is 3-(2-cyanopropan-2-yl)benzenesulfonamide;3-(2-cyanopropan-2-yl)-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-(2-cyanopropan-2-yl)benzenesulfonamide;3-(2-cyanopropan-2-yl)-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide?
The canonical SMILES for 3-(2-cyanopropan-2-yl)benzenesulfonamide;3-(2-cyanopropan-2-yl)-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide is CC(C)(C#N)c1cccc(S(N)(=O)=O)c1.COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2cccc(C(C)(C)C#N)c2)cc1.
What is the InChIKey of 3-(2-cyanopropan-2-yl)benzenesulfonamide;3-(2-cyanopropan-2-yl)-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide?
The InChIKey is IQYPAYXJRQWAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4S.C10H12N2O2S/c1-26(2,19-27)22-6-5-7-25(16-22)33(29,30)28(17-20-8-12-23(31-3)13-9-20)18-21-10-14-24(32-4)15-11-21;1-10(2,7-11)8-4-3-5-9(6-8)15(12,13)14/h5-16H,17-18H2,1-4H3;3-6H,1-2H3,(H2,12,13,14).
What are the key properties of 3-(2-cyanopropan-2-yl)benzenesulfonamide;3-(2-cyanopropan-2-yl)-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide?
3-(2-cyanopropan-2-yl)benzenesulfonamide;3-(2-cyanopropan-2-yl)-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide has a molecular weight of 688.87 g/mol, XLogP of 6.03, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanopropan-2-yl)benzenesulfonamide;3-(2-cyanopropan-2-yl)-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 158780059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).