N-but-2-ynyl-N-[(2,3-dibutylcycloprop-2-en-1-yl)methyl]-4-methylbenzenesulfonamide

C23H33NO2S — CID 46862062

IUPACN-but-2-ynyl-N-[(2,3-dibutylcycloprop-2-en-1-yl)methyl]-4-methylbenzenesulfonamide
SMILESCC#CCN(CC1C(CCCC)=C1CCCC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H33NO2S/c1-5-8-11-21-22(12-9-6-2)23(21)18-24(17-10-7-3)27(25,26)20-15-13-19(4)14-16-20/h13-16,23H,5-6,8-9,11-12,17-18H2,1-4H3
InChIKeyFBQZPNXCNKIORS-UHFFFAOYSA-N
MW387.59 g/mol
LogP5.32
Rot. Bonds11

About N-but-2-ynyl-N-[(2,3-dibutylcycloprop-2-en-1-yl)methyl]-4-methylbenzenesulfonamide

N-but-2-ynyl-N-[(2,3-dibutylcycloprop-2-en-1-yl)methyl]-4-methylbenzenesulfonamide (PubChem CID 46862062) has the molecular formula C23H33NO2S and a molecular weight of 387.59 g/mol. Its IUPAC name is N-but-2-ynyl-N-[(2,3-dibutylcycloprop-2-en-1-yl)methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-but-2-ynyl-N-[(2,3-dibutylcycloprop-2-en-1-yl)methyl]-4-methylbenzenesulfonamide
PubChem CID46862062
Molecular FormulaC23H33NO2S
Molecular Weight387.59 g/mol
Exact Mass387.22
IUPAC NameN-but-2-ynyl-N-[(2,3-dibutylcycloprop-2-en-1-yl)methyl]-4-methylbenzenesulfonamide
SMILESCC#CCN(CC1C(CCCC)=C1CCCC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H33NO2S/c1-5-8-11-21-22(12-9-6-2)23(21)18-24(17-10-7-3)27(25,26)20-15-13-19(4)14-16-20/h13-16,23H,5-6,8-9,11-12,17-18H2,1-4H3
InChIKeyFBQZPNXCNKIORS-UHFFFAOYSA-N
XLogP5.32
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.59
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-but-2-ynyl-N-hex-5-enyl-4-methylbenzenesulfonamide
CID 101013408
N-but-2-ynyl-N-[(Z)-4-hydroxybut-2-enyl]-4-methylbenzenesulfonamide
CID 135020225
N-(cyclopropylmethyl)-4-methyl-N-propylbenzenesulfonamide
CID 23996210
N-butyl-N-cyano-4-methylbenzenesulfonamide
CID 135043115
N-but-2-ynyl-N-(3-cyclohexylideneprop-2-enyl)-4-methylbenzenesulfonamide
CID 134867106
N-butyl-N-(2-chloroethyl)-4-methylbenzenesulfonamide
CID 63396720
N-(7-heptoxyheptyl)-4-methyl-N-tetradecylbenzenesulfonamide
CID 171730221
4-methyl-N,N-bis(5-triethylsilylpenta-2,4-diynyl)benzenesulfonamide
CID 102584689
N-ethyl-4-methyl-N-propylbenzenesulfonamide
CID 91734520
N-but-2-ynyl-N-(3,5-dimethoxyphenyl)-4-methylbenzenesulfonamide
CID 134969151
N-(4-chlorobut-2-ynyl)-N-[(Z)-hex-2-enyl]-4-methylbenzenesulfonamide
CID 10871520
N-(3-cyclopropylprop-2-ynyl)-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide
CID 135078346

Frequently Asked Questions

What is the IUPAC name of N-but-2-ynyl-N-[(2,3-dibutylcycloprop-2-en-1-yl)methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-but-2-ynyl-N-[(2,3-dibutylcycloprop-2-en-1-yl)methyl]-4-methylbenzenesulfonamide (CID 46862062) is N-but-2-ynyl-N-[(2,3-dibutylcycloprop-2-en-1-yl)methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-but-2-ynyl-N-[(2,3-dibutylcycloprop-2-en-1-yl)methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-but-2-ynyl-N-[(2,3-dibutylcycloprop-2-en-1-yl)methyl]-4-methylbenzenesulfonamide is CC#CCN(CC1C(CCCC)=C1CCCC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-but-2-ynyl-N-[(2,3-dibutylcycloprop-2-en-1-yl)methyl]-4-methylbenzenesulfonamide?
The InChIKey is FBQZPNXCNKIORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO2S/c1-5-8-11-21-22(12-9-6-2)23(21)18-24(17-10-7-3)27(25,26)20-15-13-19(4)14-16-20/h13-16,23H,5-6,8-9,11-12,17-18H2,1-4H3.
What are the key properties of N-but-2-ynyl-N-[(2,3-dibutylcycloprop-2-en-1-yl)methyl]-4-methylbenzenesulfonamide?
N-but-2-ynyl-N-[(2,3-dibutylcycloprop-2-en-1-yl)methyl]-4-methylbenzenesulfonamide has a molecular weight of 387.59 g/mol, XLogP of 5.32, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-2-ynyl-N-[(2,3-dibutylcycloprop-2-en-1-yl)methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 46862062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).