(3S)-3-[[cyclopropyl-[(4-methoxyphenyl)methyl]sulfamoyl]-methylamino]butanenitrile

C16H23N3O3S — CID 125141757

IUPAC(3S)-3-[[cyclopropyl-[(4-methoxyphenyl)methyl]sulfamoyl]-methylamino]butanenitrile
SMILESCOc1ccc(CN(C2CC2)S(=O)(=O)N(C)[C@@H](C)CC#N)cc1
InChIInChI=1S/C16H23N3O3S/c1-13(10-11-17)18(2)23(20,21)19(15-6-7-15)12-14-4-8-16(22-3)9-5-14/h4-5,8-9,13,15H,6-7,10,12H2,1-3H3/t13-/m0/s1
InChIKeyGSBGNEZYGBVQNB-ZDUSSCGKSA-N
MW337.45 g/mol
LogP2.14
Rot. Bonds8

About (3S)-3-[[cyclopropyl-[(4-methoxyphenyl)methyl]sulfamoyl]-methylamino]butanenitrile

(3S)-3-[[cyclopropyl-[(4-methoxyphenyl)methyl]sulfamoyl]-methylamino]butanenitrile (PubChem CID 125141757) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is (3S)-3-[[cyclopropyl-[(4-methoxyphenyl)methyl]sulfamoyl]-methylamino]butanenitrile.

Molecular Properties

Compound Name(3S)-3-[[cyclopropyl-[(4-methoxyphenyl)methyl]sulfamoyl]-methylamino]butanenitrile
PubChem CID125141757
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC Name(3S)-3-[[cyclopropyl-[(4-methoxyphenyl)methyl]sulfamoyl]-methylamino]butanenitrile
SMILESCOc1ccc(CN(C2CC2)S(=O)(=O)N(C)[C@@H](C)CC#N)cc1
InChIInChI=1S/C16H23N3O3S/c1-13(10-11-17)18(2)23(20,21)19(15-6-7-15)12-14-4-8-16(22-3)9-5-14/h4-5,8-9,13,15H,6-7,10,12H2,1-3H3/t13-/m0/s1
InChIKeyGSBGNEZYGBVQNB-ZDUSSCGKSA-N
XLogP2.14
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 9189457
3,5-dichloro-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 27664683
2-chloro-N-[(2S)-1-cyanopropan-2-yl]-5-methoxy-N-methylbenzenesulfonamide
CID 95623653
N-[(4-methoxyphenyl)methyl]-N-propan-2-ylcyclopentanamine
CID 138519134
1-(4-aminophenyl)-N-(1-cyanopropan-2-yl)-N-methylmethanesulfonamide
CID 63225184
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-methyl-4-nitrobenzenesulfonamide
CID 37499780
(2R)-2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 8770830
1-[[ethyl(sulfamoyl)amino]methyl]-4-methoxybenzene
CID 112686071
[4-[[cyclopropyl-(4-methoxybenzoyl)amino]methyl]phenyl] ethanesulfonate
CID 46110939
4-chloro-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide
CID 55566129
N-cyclopropyl-4-(dimethylsulfamoyl)-N-[(4-methoxyphenyl)methyl]benzamide
CID 9298439
4-[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]ethoxy]benzenesulfonamide
CID 34712914

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[cyclopropyl-[(4-methoxyphenyl)methyl]sulfamoyl]-methylamino]butanenitrile?
The IUPAC name of (3S)-3-[[cyclopropyl-[(4-methoxyphenyl)methyl]sulfamoyl]-methylamino]butanenitrile (CID 125141757) is (3S)-3-[[cyclopropyl-[(4-methoxyphenyl)methyl]sulfamoyl]-methylamino]butanenitrile.
What is the SMILES notation for (3S)-3-[[cyclopropyl-[(4-methoxyphenyl)methyl]sulfamoyl]-methylamino]butanenitrile?
The canonical SMILES for (3S)-3-[[cyclopropyl-[(4-methoxyphenyl)methyl]sulfamoyl]-methylamino]butanenitrile is COc1ccc(CN(C2CC2)S(=O)(=O)N(C)[C@@H](C)CC#N)cc1.
What is the InChIKey of (3S)-3-[[cyclopropyl-[(4-methoxyphenyl)methyl]sulfamoyl]-methylamino]butanenitrile?
The InChIKey is GSBGNEZYGBVQNB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-13(10-11-17)18(2)23(20,21)19(15-6-7-15)12-14-4-8-16(22-3)9-5-14/h4-5,8-9,13,15H,6-7,10,12H2,1-3H3/t13-/m0/s1.
What are the key properties of (3S)-3-[[cyclopropyl-[(4-methoxyphenyl)methyl]sulfamoyl]-methylamino]butanenitrile?
(3S)-3-[[cyclopropyl-[(4-methoxyphenyl)methyl]sulfamoyl]-methylamino]butanenitrile has a molecular weight of 337.45 g/mol, XLogP of 2.14, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[cyclopropyl-[(4-methoxyphenyl)methyl]sulfamoyl]-methylamino]butanenitrile is sourced from PubChem (CID 125141757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).