3-[(4-chlorophenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]-N-cyclobutylbenzamide

C22H23ClN4O3S — CID 66648351

IUPAC3-[(4-chlorophenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]-N-cyclobutylbenzamide
SMILESCn1cnc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2cccc(C(=O)NC3CCC3)c2)c1
InChIInChI=1S/C22H23ClN4O3S/c1-26-14-21(24-15-26)31(29,30)27(13-16-8-10-18(23)11-9-16)20-7-2-4-17(12-20)22(28)25-19-5-3-6-19/h2,4,7-12,14-15,19H,3,5-6,13H2,1H3,(H,25,28)
InChIKeyHDYJZMZMYHRRFX-UHFFFAOYSA-N
MW458.97 g/mol
LogP3.75
Rot. Bonds7

About 3-[(4-chlorophenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]-N-cyclobutylbenzamide

3-[(4-chlorophenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]-N-cyclobutylbenzamide (PubChem CID 66648351) has the molecular formula C22H23ClN4O3S and a molecular weight of 458.97 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]-N-cyclobutylbenzamide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]-N-cyclobutylbenzamide
PubChem CID66648351
Molecular FormulaC22H23ClN4O3S
Molecular Weight458.97 g/mol
Exact Mass458.12
IUPAC Name3-[(4-chlorophenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]-N-cyclobutylbenzamide
SMILESCn1cnc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2cccc(C(=O)NC3CCC3)c2)c1
InChIInChI=1S/C22H23ClN4O3S/c1-26-14-21(24-15-26)31(29,30)27(13-16-8-10-18(23)11-9-16)20-7-2-4-17(12-20)22(28)25-19-5-3-6-19/h2,4,7-12,14-15,19H,3,5-6,13H2,1H3,(H,25,28)
InChIKeyHDYJZMZMYHRRFX-UHFFFAOYSA-N
XLogP3.75
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[(4-chlorophenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]benzoate
CID 68618788
N-benzyl-3-[benzyl-(1-methylimidazol-4-yl)sulfonylamino]benzamide;3-[(4-chlorophenyl)methyl-(1-methylpyrazol-3-yl)sulfonylamino]-N-(2-hydroxyethyl)benzamide
CID 87354222
3-[(4-chlorophenyl)methyl-(1-methylpyrazol-3-yl)sulfonylamino]-N-methylbenzamide
CID 66648490
3-[(4-chlorophenyl)methyl-(1-methylpyrazol-3-yl)sulfonylamino]-N-propan-2-ylbenzamide
CID 46182411
3-[(4-chlorophenyl)methyl-pyridin-3-ylsulfonylamino]-N-cyclopropylbenzamide;3-[(4-chlorophenyl)methyl-pyridin-3-ylsulfonylamino]-N-(2-methoxyethyl)benzamide
CID 158026032
N-benzyl-N-[3-[2-(cyclohexylmethyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-4-sulfonamide
CID 46182106
5-[benzenesulfonyl(benzyl)amino]-2-fluoro-N-propan-2-ylbenzamide;5-[benzyl-(4-fluorophenyl)sulfonylamino]-2-fluoro-N-propan-2-ylbenzamide;5-[benzyl-(1-methylimidazol-4-yl)sulfonylamino]-2-fluoro-N-propan-2-ylbenzamide
CID 87089724
(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125084081
2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177744
4-[(3,4-dimethyl-N-(1-methylimidazol-4-yl)sulfonylanilino)methyl]-N-(2-methoxy-5-methylphenyl)benzamide
CID 56832797
2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132645442
(2S)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100579034

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]-N-cyclobutylbenzamide?
The IUPAC name of 3-[(4-chlorophenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]-N-cyclobutylbenzamide (CID 66648351) is 3-[(4-chlorophenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]-N-cyclobutylbenzamide.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]-N-cyclobutylbenzamide?
The canonical SMILES for 3-[(4-chlorophenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]-N-cyclobutylbenzamide is Cn1cnc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2cccc(C(=O)NC3CCC3)c2)c1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]-N-cyclobutylbenzamide?
The InChIKey is HDYJZMZMYHRRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3S/c1-26-14-21(24-15-26)31(29,30)27(13-16-8-10-18(23)11-9-16)20-7-2-4-17(12-20)22(28)25-19-5-3-6-19/h2,4,7-12,14-15,19H,3,5-6,13H2,1H3,(H,25,28).
What are the key properties of 3-[(4-chlorophenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]-N-cyclobutylbenzamide?
3-[(4-chlorophenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]-N-cyclobutylbenzamide has a molecular weight of 458.97 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]-N-cyclobutylbenzamide is sourced from PubChem (CID 66648351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).