N-benzyl-4-methyl-N-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]benzenesulfonamide

C24H29NO2S — CID 11133030

IUPACN-benzyl-4-methyl-N-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]benzenesulfonamide
SMILESC=C(C)[C@H]1CC=C(C)C(N(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C24H29NO2S/c1-18(2)22-13-12-20(4)24(16-22)25(17-21-8-6-5-7-9-21)28(26,27)23-14-10-19(3)11-15-23/h5-12,14-15,22,24H,1,13,16-17H2,2-4H3/t22-,24?/m0/s1
InChIKeyURBLEYKIXUNTDQ-OWJIYDKWSA-N
MW395.57 g/mol
LogP5.49
Rot. Bonds6

About N-benzyl-4-methyl-N-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]benzenesulfonamide

N-benzyl-4-methyl-N-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]benzenesulfonamide (PubChem CID 11133030) has the molecular formula C24H29NO2S and a molecular weight of 395.57 g/mol. Its IUPAC name is N-benzyl-4-methyl-N-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-4-methyl-N-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]benzenesulfonamide
PubChem CID11133030
Molecular FormulaC24H29NO2S
Molecular Weight395.57 g/mol
Exact Mass395.19
IUPAC NameN-benzyl-4-methyl-N-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]benzenesulfonamide
SMILESC=C(C)[C@H]1CC=C(C)C(N(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C24H29NO2S/c1-18(2)22-13-12-20(4)24(16-22)25(17-21-8-6-5-7-9-21)28(26,27)23-14-10-19(3)11-15-23/h5-12,14-15,22,24H,1,13,16-17H2,2-4H3/t22-,24?/m0/s1
InChIKeyURBLEYKIXUNTDQ-OWJIYDKWSA-N
XLogP5.49
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.57
LogP ≤ 55.49
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

N-benzyl-4-methyl-N-(3-methyl-1-phenylbut-3-en-2-yl)benzenesulfonamide
CID 14811520
N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-4-methyl-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 23998488
N-benzyl-4-methyl-N-(4-methylidene-1H-isochromen-3-yl)benzenesulfonamide
CID 11711172
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
N-benzyl-N-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide
CID 101479028
N-benzyl-4-methyl-N-[1-(6-oxocyclohexen-1-yl)ethenyl]benzenesulfonamide
CID 10861853
N-benzyl-N-[(1Z)-2-chlorobuta-1,3-dienyl]-4-methylbenzenesulfonamide
CID 134875223
N-benzyl-N-(4-methylphenyl)sulfonylpyrrolidine-1-carboxamide
CID 43995446
N-(2-benzylprop-2-enyl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
CID 154709075
3-[3-[benzyl-(4-methylphenyl)sulfonylamino]azetidin-1-yl]-2-pyrrol-1-ylbenzoic acid
CID 168763723
N-benzyl-4-methyl-N-pent-1-en-3-ylbenzenesulfonamide
CID 23726775

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-methyl-N-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]benzenesulfonamide?
The IUPAC name of N-benzyl-4-methyl-N-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]benzenesulfonamide (CID 11133030) is N-benzyl-4-methyl-N-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]benzenesulfonamide.
What is the SMILES notation for N-benzyl-4-methyl-N-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]benzenesulfonamide?
The canonical SMILES for N-benzyl-4-methyl-N-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]benzenesulfonamide is C=C(C)[C@H]1CC=C(C)C(N(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of N-benzyl-4-methyl-N-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]benzenesulfonamide?
The InChIKey is URBLEYKIXUNTDQ-OWJIYDKWSA-N. The full InChI is InChI=1S/C24H29NO2S/c1-18(2)22-13-12-20(4)24(16-22)25(17-21-8-6-5-7-9-21)28(26,27)23-14-10-19(3)11-15-23/h5-12,14-15,22,24H,1,13,16-17H2,2-4H3/t22-,24?/m0/s1.
What are the key properties of N-benzyl-4-methyl-N-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]benzenesulfonamide?
N-benzyl-4-methyl-N-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]benzenesulfonamide has a molecular weight of 395.57 g/mol, XLogP of 5.49, 6 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-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]benzenesulfonamide is sourced from PubChem (CID 11133030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).