N-benzyl-4-methyl-N-(3-methyl-1-phenylbut-3-en-2-yl)benzenesulfonamide

C25H27NO2S — CID 14811520

IUPACN-benzyl-4-methyl-N-(3-methyl-1-phenylbut-3-en-2-yl)benzenesulfonamide
SMILESC=C(C)C(Cc1ccccc1)N(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H27NO2S/c1-20(2)25(18-22-10-6-4-7-11-22)26(19-23-12-8-5-9-13-23)29(27,28)24-16-14-21(3)15-17-24/h4-17,25H,1,18-19H2,2-3H3
InChIKeyKPAPUIGXZMORGB-UHFFFAOYSA-N
MW405.56 g/mol
LogP5.37
Rot. Bonds8

About N-benzyl-4-methyl-N-(3-methyl-1-phenylbut-3-en-2-yl)benzenesulfonamide

N-benzyl-4-methyl-N-(3-methyl-1-phenylbut-3-en-2-yl)benzenesulfonamide (PubChem CID 14811520) has the molecular formula C25H27NO2S and a molecular weight of 405.56 g/mol. Its IUPAC name is N-benzyl-4-methyl-N-(3-methyl-1-phenylbut-3-en-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-4-methyl-N-(3-methyl-1-phenylbut-3-en-2-yl)benzenesulfonamide
PubChem CID14811520
Molecular FormulaC25H27NO2S
Molecular Weight405.56 g/mol
Exact Mass405.18
IUPAC NameN-benzyl-4-methyl-N-(3-methyl-1-phenylbut-3-en-2-yl)benzenesulfonamide
SMILESC=C(C)C(Cc1ccccc1)N(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H27NO2S/c1-20(2)25(18-22-10-6-4-7-11-22)26(19-23-12-8-5-9-13-23)29(27,28)24-16-14-21(3)15-17-24/h4-17,25H,1,18-19H2,2-3H3
InChIKeyKPAPUIGXZMORGB-UHFFFAOYSA-N
XLogP5.37
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.56
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 11825728
N-benzyl-N-[(2S,3R)-3-hydroxy-1-phenylpent-4-yn-2-yl]-4-methylbenzenesulfonamide
CID 10971835
(2S)-2-[chloromethyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 67737076
N-benzyl-4-methyl-N-(1-phenylprop-2-enyl)benzenesulfonamide
CID 72966793
N-benzyl-4-methyl-N-pent-1-en-3-ylbenzenesulfonamide
CID 23726775
2-[(4-methylphenyl)sulfonyl-(2-methylprop-1-enyl)amino]-3-phenylpropanoate
CID 57373221
N-benzyl-N-[(2S,3R)-3-hydroxy-1-phenyl-5-trimethylsilylpent-4-yn-2-yl]-4-methylbenzenesulfonamide
CID 10896283
N-benzyl-N-propan-2-ylbenzenesulfonamide
CID 2813484
N-benzyl-N-[2-[benzyl-(4-methylphenyl)sulfonylamino]ethynyl]-4-methylbenzenesulfonamide
CID 162397950
N,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 10700219
(2S)-2-[[(2S)-2-[methyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 69493089
N-(benzenesulfonyl)-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 56647729

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-methyl-N-(3-methyl-1-phenylbut-3-en-2-yl)benzenesulfonamide?
The IUPAC name of N-benzyl-4-methyl-N-(3-methyl-1-phenylbut-3-en-2-yl)benzenesulfonamide (CID 14811520) is N-benzyl-4-methyl-N-(3-methyl-1-phenylbut-3-en-2-yl)benzenesulfonamide.
What is the SMILES notation for N-benzyl-4-methyl-N-(3-methyl-1-phenylbut-3-en-2-yl)benzenesulfonamide?
The canonical SMILES for N-benzyl-4-methyl-N-(3-methyl-1-phenylbut-3-en-2-yl)benzenesulfonamide is C=C(C)C(Cc1ccccc1)N(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-benzyl-4-methyl-N-(3-methyl-1-phenylbut-3-en-2-yl)benzenesulfonamide?
The InChIKey is KPAPUIGXZMORGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO2S/c1-20(2)25(18-22-10-6-4-7-11-22)26(19-23-12-8-5-9-13-23)29(27,28)24-16-14-21(3)15-17-24/h4-17,25H,1,18-19H2,2-3H3.
What are the key properties of N-benzyl-4-methyl-N-(3-methyl-1-phenylbut-3-en-2-yl)benzenesulfonamide?
N-benzyl-4-methyl-N-(3-methyl-1-phenylbut-3-en-2-yl)benzenesulfonamide has a molecular weight of 405.56 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-methyl-N-(3-methyl-1-phenylbut-3-en-2-yl)benzenesulfonamide is sourced from PubChem (CID 14811520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).