3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-(cyclopropylmethyl)-N-prop-2-ynylbenzamide

C23H23ClN2O3S — CID 71910625

IUPAC3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-(cyclopropylmethyl)-N-prop-2-ynylbenzamide
SMILESC#CCN(CC1CC1)C(=O)c1cccc(S(=O)(=O)N(CC=C)c2ccccc2Cl)c1
InChIInChI=1S/C23H23ClN2O3S/c1-3-14-25(17-18-12-13-18)23(27)19-8-7-9-20(16-19)30(28,29)26(15-4-2)22-11-6-5-10-21(22)24/h1,4-11,16,18H,2,12-15,17H2
InChIKeyAWHKDVJGSYMEML-UHFFFAOYSA-N
MW442.97 g/mol
LogP4.21
Rot. Bonds9

About 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-(cyclopropylmethyl)-N-prop-2-ynylbenzamide

3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-(cyclopropylmethyl)-N-prop-2-ynylbenzamide (PubChem CID 71910625) has the molecular formula C23H23ClN2O3S and a molecular weight of 442.97 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-(cyclopropylmethyl)-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-(cyclopropylmethyl)-N-prop-2-ynylbenzamide
PubChem CID71910625
Molecular FormulaC23H23ClN2O3S
Molecular Weight442.97 g/mol
Exact Mass442.11
IUPAC Name3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-(cyclopropylmethyl)-N-prop-2-ynylbenzamide
SMILESC#CCN(CC1CC1)C(=O)c1cccc(S(=O)(=O)N(CC=C)c2ccccc2Cl)c1
InChIInChI=1S/C23H23ClN2O3S/c1-3-14-25(17-18-12-13-18)23(27)19-8-7-9-20(16-19)30(28,29)26(15-4-2)22-11-6-5-10-21(22)24/h1,4-11,16,18H,2,12-15,17H2
InChIKeyAWHKDVJGSYMEML-UHFFFAOYSA-N
XLogP4.21
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.97
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-chlorophenyl)-3-(3-methylpyrrolidine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide
CID 86878865
N-[[1-[3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoyl]piperidin-4-yl]methyl]acetamide
CID 55781310
3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzamide
CID 39735531
(4-cyanophenyl) 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2409931
N-(2-chlorophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-N-prop-2-enylbenzenesulfonamide
CID 38376348
N-(3-butoxypropyl)-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzamide
CID 43002903
3-[benzyl-(2-chlorophenyl)sulfamoyl]-N-(cyclopropylmethyl)benzamide
CID 30752481
[2-(N-methylanilino)-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2419101
N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzamide
CID 2496817
[2-(2-cyanoethylamino)-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 42984639
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 26888500
N-(2-chlorophenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]carbamoyl]-N-prop-2-enylbenzenesulfonamide
CID 30131964

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-(cyclopropylmethyl)-N-prop-2-ynylbenzamide?
The IUPAC name of 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-(cyclopropylmethyl)-N-prop-2-ynylbenzamide (CID 71910625) is 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-(cyclopropylmethyl)-N-prop-2-ynylbenzamide.
What is the SMILES notation for 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-(cyclopropylmethyl)-N-prop-2-ynylbenzamide?
The canonical SMILES for 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-(cyclopropylmethyl)-N-prop-2-ynylbenzamide is C#CCN(CC1CC1)C(=O)c1cccc(S(=O)(=O)N(CC=C)c2ccccc2Cl)c1.
What is the InChIKey of 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-(cyclopropylmethyl)-N-prop-2-ynylbenzamide?
The InChIKey is AWHKDVJGSYMEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O3S/c1-3-14-25(17-18-12-13-18)23(27)19-8-7-9-20(16-19)30(28,29)26(15-4-2)22-11-6-5-10-21(22)24/h1,4-11,16,18H,2,12-15,17H2.
What are the key properties of 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-(cyclopropylmethyl)-N-prop-2-ynylbenzamide?
3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-(cyclopropylmethyl)-N-prop-2-ynylbenzamide has a molecular weight of 442.97 g/mol, XLogP of 4.21, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-(cyclopropylmethyl)-N-prop-2-ynylbenzamide is sourced from PubChem (CID 71910625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).