N-[2-(benzenesulfonyl)-4-cyclopropylbuta-2,3-dienyl]-N-but-3-ynyl-4-methylbenzenesulfonamide

C24H25NO4S2 — CID 46192647

IUPACN-[2-(benzenesulfonyl)-4-cyclopropylbuta-2,3-dienyl]-N-but-3-ynyl-4-methylbenzenesulfonamide
SMILESC#CCCN(CC(=C=CC1CC1)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H25NO4S2/c1-3-4-18-25(31(28,29)23-15-10-20(2)11-16-23)19-24(17-14-21-12-13-21)30(26,27)22-8-6-5-7-9-22/h1,5-11,14-16,21H,4,12-13,18-19H2,2H3
InChIKeyVEMHRYHSCTXMIK-UHFFFAOYSA-N
MW455.60 g/mol
LogP3.93
Rot. Bonds9

About N-[2-(benzenesulfonyl)-4-cyclopropylbuta-2,3-dienyl]-N-but-3-ynyl-4-methylbenzenesulfonamide

N-[2-(benzenesulfonyl)-4-cyclopropylbuta-2,3-dienyl]-N-but-3-ynyl-4-methylbenzenesulfonamide (PubChem CID 46192647) has the molecular formula C24H25NO4S2 and a molecular weight of 455.60 g/mol. Its IUPAC name is N-[2-(benzenesulfonyl)-4-cyclopropylbuta-2,3-dienyl]-N-but-3-ynyl-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(benzenesulfonyl)-4-cyclopropylbuta-2,3-dienyl]-N-but-3-ynyl-4-methylbenzenesulfonamide
PubChem CID46192647
Molecular FormulaC24H25NO4S2
Molecular Weight455.60 g/mol
Exact Mass455.12
IUPAC NameN-[2-(benzenesulfonyl)-4-cyclopropylbuta-2,3-dienyl]-N-but-3-ynyl-4-methylbenzenesulfonamide
SMILESC#CCCN(CC(=C=CC1CC1)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H25NO4S2/c1-3-4-18-25(31(28,29)23-15-10-20(2)11-16-23)19-24(17-14-21-12-13-21)30(26,27)22-8-6-5-7-9-22/h1,5-11,14-16,21H,4,12-13,18-19H2,2H3
InChIKeyVEMHRYHSCTXMIK-UHFFFAOYSA-N
XLogP3.93
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropylocta-1,2-dien-7-yn-3-ylsulfonylbenzene
CID 102283005
N-[3-(benzenesulfonyl)penta-3,4-dienyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide
CID 11517249
N-[2-(benzenesulfonyl)buta-2,3-dienyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 11003970
N-[2-(benzenesulfonyl)buta-2,3-dienyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 102175793
N-[3-(benzenesulfonyl)hexa-3,4-dienyl]-4-methyl-N-(3-trimethylsilylprop-2-ynyl)benzenesulfonamide
CID 11627480
N-[3-(benzenesulfonyl)-5-methylhexa-3,4-dienyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 16724311
N-[(3E)-3-(benzenesulfonyl)-5-methylhexa-3,5-dienyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 16724424
2-[3-[carboxymethyl-(4-methylphenyl)sulfonylamino]propyl-(4-methylphenyl)sulfonylamino]acetic acid
CID 71676651
N,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 10700219
N-[2-(azepan-1-yl)-2-oxoethyl]-4-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 1208474
4-methyl-N,N-bis[2-(4-phenylcyclohexyl)prop-2-enyl]benzenesulfonamide
CID 101247148
N-hydroxy-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 59105580

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzenesulfonyl)-4-cyclopropylbuta-2,3-dienyl]-N-but-3-ynyl-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-(benzenesulfonyl)-4-cyclopropylbuta-2,3-dienyl]-N-but-3-ynyl-4-methylbenzenesulfonamide (CID 46192647) is N-[2-(benzenesulfonyl)-4-cyclopropylbuta-2,3-dienyl]-N-but-3-ynyl-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(benzenesulfonyl)-4-cyclopropylbuta-2,3-dienyl]-N-but-3-ynyl-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(benzenesulfonyl)-4-cyclopropylbuta-2,3-dienyl]-N-but-3-ynyl-4-methylbenzenesulfonamide is C#CCCN(CC(=C=CC1CC1)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[2-(benzenesulfonyl)-4-cyclopropylbuta-2,3-dienyl]-N-but-3-ynyl-4-methylbenzenesulfonamide?
The InChIKey is VEMHRYHSCTXMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4S2/c1-3-4-18-25(31(28,29)23-15-10-20(2)11-16-23)19-24(17-14-21-12-13-21)30(26,27)22-8-6-5-7-9-22/h1,5-11,14-16,21H,4,12-13,18-19H2,2H3.
What are the key properties of N-[2-(benzenesulfonyl)-4-cyclopropylbuta-2,3-dienyl]-N-but-3-ynyl-4-methylbenzenesulfonamide?
N-[2-(benzenesulfonyl)-4-cyclopropylbuta-2,3-dienyl]-N-but-3-ynyl-4-methylbenzenesulfonamide has a molecular weight of 455.60 g/mol, XLogP of 3.93, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzenesulfonyl)-4-cyclopropylbuta-2,3-dienyl]-N-but-3-ynyl-4-methylbenzenesulfonamide is sourced from PubChem (CID 46192647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).