(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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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).