N-(2,2-dimethyl-1-phenylbut-3-enyl)benzenesulfonamide

C18H21NO2S — CID 15880370

IUPACN-(2,2-dimethyl-1-phenylbut-3-enyl)benzenesulfonamide
SMILESC=CC(C)(C)C(NS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H21NO2S/c1-4-18(2,3)17(15-11-7-5-8-12-15)19-22(20,21)16-13-9-6-10-14-16/h4-14,17,19H,1H2,2-3H3
InChIKeyCKGLJXXZMJWJOT-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.92
Rot. Bonds6

About N-(2,2-dimethyl-1-phenylbut-3-enyl)benzenesulfonamide

N-(2,2-dimethyl-1-phenylbut-3-enyl)benzenesulfonamide (PubChem CID 15880370) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is N-(2,2-dimethyl-1-phenylbut-3-enyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2,2-dimethyl-1-phenylbut-3-enyl)benzenesulfonamide
PubChem CID15880370
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC NameN-(2,2-dimethyl-1-phenylbut-3-enyl)benzenesulfonamide
SMILESC=CC(C)(C)C(NS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H21NO2S/c1-4-18(2,3)17(15-11-7-5-8-12-15)19-22(20,21)16-13-9-6-10-14-16/h4-14,17,19H,1H2,2-3H3
InChIKeyCKGLJXXZMJWJOT-UHFFFAOYSA-N
XLogP3.92
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.92
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-(2,2,2-trichloro-1-phenylethyl)benzenesulfonamide
CID 11760285
N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-4-methylbenzenesulfonamide
CID 26599279
N-[(1S,2R)-2-(benzhydrylamino)-2-cyano-1,2-diphenylethyl]benzenesulfonamide
CID 134972774
N-[(1R,2S)-2-deuterio-2-methyl-1-phenylbut-3-enyl]benzenesulfonamide
CID 11781627
N-(1-phenylethyl)benzenesulfonamide;hydrochloride
CID 70281153
N-[(1S)-2-methyl-1-phenylpropyl]benzenesulfonamide
CID 40522121
N-[(1S)-2,2,2-trichloro-1-(4-hydroxyphenyl)ethyl]benzenesulfonamide
CID 1252396
N-[(1S)-2,2,2-trichloro-1-(4-iodophenyl)ethyl]benzenesulfonamide
CID 1037783
N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]benzenesulfonamide
CID 13293571
(2S)-2-(benzenesulfonamido)-3,3-dimethylbutanoic acid
CID 61142132
(2R)-2-(benzenesulfonamido)-2-phenylacetic acid
CID 2062887
ethyl (2R,3R)-3-(benzenesulfonamido)-2-benzyl-2-(benzylamino)-3-phenylpropanoate
CID 71615001

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyl-1-phenylbut-3-enyl)benzenesulfonamide?
The IUPAC name of N-(2,2-dimethyl-1-phenylbut-3-enyl)benzenesulfonamide (CID 15880370) is N-(2,2-dimethyl-1-phenylbut-3-enyl)benzenesulfonamide.
What is the SMILES notation for N-(2,2-dimethyl-1-phenylbut-3-enyl)benzenesulfonamide?
The canonical SMILES for N-(2,2-dimethyl-1-phenylbut-3-enyl)benzenesulfonamide is C=CC(C)(C)C(NS(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of N-(2,2-dimethyl-1-phenylbut-3-enyl)benzenesulfonamide?
The InChIKey is CKGLJXXZMJWJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2S/c1-4-18(2,3)17(15-11-7-5-8-12-15)19-22(20,21)16-13-9-6-10-14-16/h4-14,17,19H,1H2,2-3H3.
What are the key properties of N-(2,2-dimethyl-1-phenylbut-3-enyl)benzenesulfonamide?
N-(2,2-dimethyl-1-phenylbut-3-enyl)benzenesulfonamide has a molecular weight of 315.44 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyl-1-phenylbut-3-enyl)benzenesulfonamide is sourced from PubChem (CID 15880370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).