N-[(1R,2S)-2-deuterio-2-methyl-1-phenylbut-3-enyl]benzenesulfonamide

C17H19NO2S — CID 11781627

IUPACN-[(1R,2S)-2-deuterio-2-methyl-1-phenylbut-3-enyl]benzenesulfonamide
SMILES[2H][C@](C)(C=C)[C@@H](NS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C17H19NO2S/c1-3-14(2)17(15-10-6-4-7-11-15)18-21(19,20)16-12-8-5-9-13-16/h3-14,17-18H,1H2,2H3/t14-,17+/m0/s1/i14D
InChIKeyOPEKKGLLEMTSTC-CJVWTRNZSA-N
MW302.42 g/mol
LogP3.53
Rot. Bonds6

About N-[(1R,2S)-2-deuterio-2-methyl-1-phenylbut-3-enyl]benzenesulfonamide

N-[(1R,2S)-2-deuterio-2-methyl-1-phenylbut-3-enyl]benzenesulfonamide (PubChem CID 11781627) has the molecular formula C17H19NO2S and a molecular weight of 302.42 g/mol. Its IUPAC name is N-[(1R,2S)-2-deuterio-2-methyl-1-phenylbut-3-enyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-deuterio-2-methyl-1-phenylbut-3-enyl]benzenesulfonamide
PubChem CID11781627
Molecular FormulaC17H19NO2S
Molecular Weight302.42 g/mol
Exact Mass302.12
IUPAC NameN-[(1R,2S)-2-deuterio-2-methyl-1-phenylbut-3-enyl]benzenesulfonamide
SMILES[2H][C@](C)(C=C)[C@@H](NS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C17H19NO2S/c1-3-14(2)17(15-10-6-4-7-11-15)18-21(19,20)16-12-8-5-9-13-16/h3-14,17-18H,1H2,2H3/t14-,17+/m0/s1/i14D
InChIKeyOPEKKGLLEMTSTC-CJVWTRNZSA-N
XLogP3.53
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-2-methyl-1-phenylpropyl]benzenesulfonamide
CID 40522121
ethyl 2-[benzenesulfonamido(phenyl)methyl]but-3-enoate
CID 11279844
4-methyl-N-[(1R,2R)-2-methyl-1-(4-methylphenyl)but-3-enyl]benzenesulfonamide
CID 100938085
N-(1-phenylethyl)benzenesulfonamide;hydrochloride
CID 70281153
N-[(1R,2R)-1-(4-nitrophenyl)-2-phenylbut-3-enyl]benzenesulfonamide
CID 24895142
N-(2,2-dimethyl-1-phenylbut-3-enyl)benzenesulfonamide
CID 15880370
N-[(1S,2R)-2-ethenyl-1-phenylhexyl]-4-methylbenzenesulfonamide
CID 5461273
N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]benzenesulfonamide
CID 13293571
N-[(1S,2S)-1-(4-chlorophenyl)-2-methylbut-3-enyl]-4-methylbenzenesulfonamide
CID 11382505
(2R,3S)-2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 10991221
4-methyl-N-[(1S,2S)-2-nitro-1-phenylpropyl]benzenesulfonamide
CID 71425019
N-[(1S,2R)-2-(hydroxymethyl)-1-phenylpent-4-enyl]-4-methylbenzenesulfonamide
CID 139048254

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-deuterio-2-methyl-1-phenylbut-3-enyl]benzenesulfonamide?
The IUPAC name of N-[(1R,2S)-2-deuterio-2-methyl-1-phenylbut-3-enyl]benzenesulfonamide (CID 11781627) is N-[(1R,2S)-2-deuterio-2-methyl-1-phenylbut-3-enyl]benzenesulfonamide.
What is the SMILES notation for N-[(1R,2S)-2-deuterio-2-methyl-1-phenylbut-3-enyl]benzenesulfonamide?
The canonical SMILES for N-[(1R,2S)-2-deuterio-2-methyl-1-phenylbut-3-enyl]benzenesulfonamide is [2H][C@](C)(C=C)[C@@H](NS(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of N-[(1R,2S)-2-deuterio-2-methyl-1-phenylbut-3-enyl]benzenesulfonamide?
The InChIKey is OPEKKGLLEMTSTC-CJVWTRNZSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-3-14(2)17(15-10-6-4-7-11-15)18-21(19,20)16-12-8-5-9-13-16/h3-14,17-18H,1H2,2H3/t14-,17+/m0/s1/i14D.
What are the key properties of N-[(1R,2S)-2-deuterio-2-methyl-1-phenylbut-3-enyl]benzenesulfonamide?
N-[(1R,2S)-2-deuterio-2-methyl-1-phenylbut-3-enyl]benzenesulfonamide has a molecular weight of 302.42 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-deuterio-2-methyl-1-phenylbut-3-enyl]benzenesulfonamide is sourced from PubChem (CID 11781627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).