N-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzamide

C25H25ClN4O3S — CID 112844113

IUPACN-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzamide
SMILESC=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)Nc2cc(C#N)cn2C(C)(C)C)c1
InChIInChI=1S/C25H25ClN4O3S/c1-5-13-30(22-12-7-6-11-21(22)26)34(32,33)20-10-8-9-19(15-20)24(31)28-23-14-18(16-27)17-29(23)25(2,3)4/h5-12,14-15,17H,1,13H2,2-4H3,(H,28,31)
InChIKeyPJDPVEDRLBJGNU-UHFFFAOYSA-N
MW497.02 g/mol
LogP5.40
Rot. Bonds7

About N-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzamide

N-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzamide (PubChem CID 112844113) has the molecular formula C25H25ClN4O3S and a molecular weight of 497.02 g/mol. Its IUPAC name is N-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzamide.

Molecular Properties

Compound NameN-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzamide
PubChem CID112844113
Molecular FormulaC25H25ClN4O3S
Molecular Weight497.02 g/mol
Exact Mass496.13
IUPAC NameN-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzamide
SMILESC=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)Nc2cc(C#N)cn2C(C)(C)C)c1
InChIInChI=1S/C25H25ClN4O3S/c1-5-13-30(22-12-7-6-11-21(22)26)34(32,33)20-10-8-9-19(15-20)24(31)28-23-14-18(16-27)17-29(23)25(2,3)4/h5-12,14-15,17H,1,13H2,2-4H3,(H,28,31)
InChIKeyPJDPVEDRLBJGNU-UHFFFAOYSA-N
XLogP5.40
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.02
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-cyanophenyl) 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2409931
N-(5-chloro-2-methoxyphenyl)-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzamide
CID 26095075
4-chloro-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-(4-cyanophenyl)benzamide
CID 26683589
N-(2-chlorophenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]carbamoyl]-N-prop-2-enylbenzenesulfonamide
CID 30131964
N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzamide
CID 2496817
3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-(1-pyridin-4-ylethyl)benzamide
CID 112761323
N-(3-butoxypropyl)-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzamide
CID 43002903
3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 55339846
3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)benzamide
CID 55561000
[2-(2-cyanoethylamino)-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 42984639
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

Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzamide?
The IUPAC name of N-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzamide (CID 112844113) is N-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzamide.
What is the SMILES notation for N-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzamide?
The canonical SMILES for N-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzamide is C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)Nc2cc(C#N)cn2C(C)(C)C)c1.
What is the InChIKey of N-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzamide?
The InChIKey is PJDPVEDRLBJGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O3S/c1-5-13-30(22-12-7-6-11-21(22)26)34(32,33)20-10-8-9-19(15-20)24(31)28-23-14-18(16-27)17-29(23)25(2,3)4/h5-12,14-15,17H,1,13H2,2-4H3,(H,28,31).
What are the key properties of N-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzamide?
N-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzamide has a molecular weight of 497.02 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzamide is sourced from PubChem (CID 112844113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).