3-[(4-chlorophenyl)methyl-pyridin-3-ylsulfonylamino]-N-cyclopropylbenzamide;3-[(4-chlorophenyl)methyl-pyridin-3-ylsulfonylamino]-N-(2-methoxyethyl)benzamide

C44H42Cl2N6O7S2 — CID 158026032

IUPAC3-[(4-chlorophenyl)methyl-pyridin-3-ylsulfonylamino]-N-cyclopropylbenzamide;3-[(4-chlorophenyl)methyl-pyridin-3-ylsulfonylamino]-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1cccc(N(Cc2ccc(Cl)cc2)S(=O)(=O)c2cccnc2)c1.O=C(NC1CC1)c1cccc(N(Cc2ccc(Cl)cc2)S(=O)(=O)c2cccnc2)c1
InChIInChI=1S/C22H22ClN3O4S.C22H20ClN3O3S/c1-30-13-12-25-22(27)18-4-2-5-20(14-18)26(16-17-7-9-19(23)10-8-17)31(28,29)21-6-3-11-24-15-21;23-18-8-6-16(7-9-18)15-26(30(28,29)21-5-2-12-24-14-21)20-4-1-3-17(13-20)22(27)25-19-10-11-19/h2-11,14-15H,12-13,16H2,1H3,(H,25,27);1-9,12-14,19H,10-11,15H2,(H,25,27)
InChIKeyFGPQMDSDHXOUDD-UHFFFAOYSA-N
MW901.89 g/mol
LogP7.53
Rot. Bonds16

About 3-[(4-chlorophenyl)methyl-pyridin-3-ylsulfonylamino]-N-cyclopropylbenzamide;3-[(4-chlorophenyl)methyl-pyridin-3-ylsulfonylamino]-N-(2-methoxyethyl)benzamide

3-[(4-chlorophenyl)methyl-pyridin-3-ylsulfonylamino]-N-cyclopropylbenzamide;3-[(4-chlorophenyl)methyl-pyridin-3-ylsulfonylamino]-N-(2-methoxyethyl)benzamide (PubChem CID 158026032) has the molecular formula C44H42Cl2N6O7S2 and a molecular weight of 901.89 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl-pyridin-3-ylsulfonylamino]-N-cyclopropylbenzamide;3-[(4-chlorophenyl)methyl-pyridin-3-ylsulfonylamino]-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl-pyridin-3-ylsulfonylamino]-N-cyclopropylbenzamide;3-[(4-chlorophenyl)methyl-pyridin-3-ylsulfonylamino]-N-(2-methoxyethyl)benzamide
PubChem CID158026032
Molecular FormulaC44H42Cl2N6O7S2
Molecular Weight901.89 g/mol
Exact Mass900.19
IUPAC Name3-[(4-chlorophenyl)methyl-pyridin-3-ylsulfonylamino]-N-cyclopropylbenzamide;3-[(4-chlorophenyl)methyl-pyridin-3-ylsulfonylamino]-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1cccc(N(Cc2ccc(Cl)cc2)S(=O)(=O)c2cccnc2)c1.O=C(NC1CC1)c1cccc(N(Cc2ccc(Cl)cc2)S(=O)(=O)c2cccnc2)c1
InChIInChI=1S/C22H22ClN3O4S.C22H20ClN3O3S/c1-30-13-12-25-22(27)18-4-2-5-20(14-18)26(16-17-7-9-19(23)10-8-17)31(28,29)21-6-3-11-24-15-21;23-18-8-6-16(7-9-18)15-26(30(28,29)21-5-2-12-24-14-21)20-4-1-3-17(13-20)22(27)25-19-10-11-19/h2-11,14-15H,12-13,16H2,1H3,(H,25,27);1-9,12-14,19H,10-11,15H2,(H,25,27)
InChIKeyFGPQMDSDHXOUDD-UHFFFAOYSA-N
XLogP7.53
TPSA167.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.89
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chlorophenyl)methyl]-N-[3-(3-hydroxyazetidine-1-carbonyl)phenyl]pyridine-3-sulfonamide
CID 66648190
3-[benzyl(phenyl)sulfamoyl]-N-(2-methoxyethyl)benzamide
CID 35810494
N-[(4-chlorophenyl)methyl]-N-[3-(3-hydroxypiperidine-1-carbonyl)phenyl]pyridine-3-sulfonamide
CID 67319655
3-[(4-chlorophenyl)methyl-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]amino]-N-propan-2-ylbenzamide;3-[(4-chlorophenyl)methyl-pyridin-3-ylsulfonylamino]-N-propan-2-ylbenzamide
CID 87089385
3-[(4-chlorophenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]-N-cyclobutylbenzamide
CID 66648351
N-(2-methoxyethyl)-3-(pyridin-3-ylsulfonylamino)benzamide
CID 118572860
methyl 3-[(3-fluoro-N-pyridin-3-ylsulfonylanilino)methyl]benzoate
CID 174898574
3-[(3-chlorophenyl)-methylsulfamoyl]-N-(2-methoxyethyl)benzamide
CID 27659280
ethyl 3-[(4-chlorophenyl)-(pyridin-3-ylmethyl)sulfamoyl]benzoate
CID 60611098
3-[ethyl-(3-methylphenyl)sulfamoyl]-N-(2-methoxyethyl)benzamide
CID 109063706
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125091213
2-N-cyclopropyl-4-N-(2-methoxyethyl)pyridine-2,4-dicarboxamide
CID 109078607

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl-pyridin-3-ylsulfonylamino]-N-cyclopropylbenzamide;3-[(4-chlorophenyl)methyl-pyridin-3-ylsulfonylamino]-N-(2-methoxyethyl)benzamide?
The IUPAC name of 3-[(4-chlorophenyl)methyl-pyridin-3-ylsulfonylamino]-N-cyclopropylbenzamide;3-[(4-chlorophenyl)methyl-pyridin-3-ylsulfonylamino]-N-(2-methoxyethyl)benzamide (CID 158026032) is 3-[(4-chlorophenyl)methyl-pyridin-3-ylsulfonylamino]-N-cyclopropylbenzamide;3-[(4-chlorophenyl)methyl-pyridin-3-ylsulfonylamino]-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl-pyridin-3-ylsulfonylamino]-N-cyclopropylbenzamide;3-[(4-chlorophenyl)methyl-pyridin-3-ylsulfonylamino]-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 3-[(4-chlorophenyl)methyl-pyridin-3-ylsulfonylamino]-N-cyclopropylbenzamide;3-[(4-chlorophenyl)methyl-pyridin-3-ylsulfonylamino]-N-(2-methoxyethyl)benzamide is COCCNC(=O)c1cccc(N(Cc2ccc(Cl)cc2)S(=O)(=O)c2cccnc2)c1.O=C(NC1CC1)c1cccc(N(Cc2ccc(Cl)cc2)S(=O)(=O)c2cccnc2)c1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl-pyridin-3-ylsulfonylamino]-N-cyclopropylbenzamide;3-[(4-chlorophenyl)methyl-pyridin-3-ylsulfonylamino]-N-(2-methoxyethyl)benzamide?
The InChIKey is FGPQMDSDHXOUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4S.C22H20ClN3O3S/c1-30-13-12-25-22(27)18-4-2-5-20(14-18)26(16-17-7-9-19(23)10-8-17)31(28,29)21-6-3-11-24-15-21;23-18-8-6-16(7-9-18)15-26(30(28,29)21-5-2-12-24-14-21)20-4-1-3-17(13-20)22(27)25-19-10-11-19/h2-11,14-15H,12-13,16H2,1H3,(H,25,27);1-9,12-14,19H,10-11,15H2,(H,25,27).
What are the key properties of 3-[(4-chlorophenyl)methyl-pyridin-3-ylsulfonylamino]-N-cyclopropylbenzamide;3-[(4-chlorophenyl)methyl-pyridin-3-ylsulfonylamino]-N-(2-methoxyethyl)benzamide?
3-[(4-chlorophenyl)methyl-pyridin-3-ylsulfonylamino]-N-cyclopropylbenzamide;3-[(4-chlorophenyl)methyl-pyridin-3-ylsulfonylamino]-N-(2-methoxyethyl)benzamide has a molecular weight of 901.89 g/mol, XLogP of 7.53, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl-pyridin-3-ylsulfonylamino]-N-cyclopropylbenzamide;3-[(4-chlorophenyl)methyl-pyridin-3-ylsulfonylamino]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 158026032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).