3-[[(2-chloropyridine-4-carbonyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide

C20H17ClN4O5S — CID 46638038

IUPAC3-[[(2-chloropyridine-4-carbonyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3ccnc(Cl)c3)c2)cc1
InChIInChI=1S/C20H17ClN4O5S/c1-30-16-7-5-15(6-8-16)25-31(28,29)17-4-2-3-13(11-17)19(26)23-24-20(27)14-9-10-22-18(21)12-14/h2-12,25H,1H3,(H,23,26)(H,24,27)
InChIKeyKDUKIEYFPKRSFY-UHFFFAOYSA-N
MW460.90 g/mol
LogP2.62
Rot. Bonds6

About 3-[[(2-chloropyridine-4-carbonyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide

3-[[(2-chloropyridine-4-carbonyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide (PubChem CID 46638038) has the molecular formula C20H17ClN4O5S and a molecular weight of 460.90 g/mol. Its IUPAC name is 3-[[(2-chloropyridine-4-carbonyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[[(2-chloropyridine-4-carbonyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide
PubChem CID46638038
Molecular FormulaC20H17ClN4O5S
Molecular Weight460.90 g/mol
Exact Mass460.06
IUPAC Name3-[[(2-chloropyridine-4-carbonyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3ccnc(Cl)c3)c2)cc1
InChIInChI=1S/C20H17ClN4O5S/c1-30-16-7-5-15(6-8-16)25-31(28,29)17-4-2-3-13(11-17)19(26)23-24-20(27)14-9-10-22-18(21)12-14/h2-12,25H,1H3,(H,23,26)(H,24,27)
InChIKeyKDUKIEYFPKRSFY-UHFFFAOYSA-N
XLogP2.62
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.90
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-methoxyphenyl)-3-[(pyridine-2-carbonylamino)carbamoyl]benzenesulfonamide
CID 27662148
3-[[(2,3-dichlorobenzoyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 27678550
3-[[(3,5-difluorobenzoyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 46652429
N-(4-methoxyphenyl)-3-[[[4-(trifluoromethyl)benzoyl]amino]carbamoyl]benzenesulfonamide
CID 46652595
N-methoxy-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 17421680
1-(2-chloroethyl)-3-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]urea
CID 2327322
N-(4-methoxyphenyl)-3-[[(4-prop-2-enoxybenzoyl)amino]carbamoyl]benzenesulfonamide
CID 30828589
N-tert-butyl-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 51210790
3-[[(5-chloro-1H-indole-2-carbonyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 43053559
N-cyclopentyl-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 9164188
N-(3-chloro-4-methylphenyl)-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 55347676
3,5-dimethoxy-N-[2-[2-[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]hydrazinyl]-2-oxoethyl]benzamide
CID 42910311

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-chloropyridine-4-carbonyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide?
The IUPAC name of 3-[[(2-chloropyridine-4-carbonyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide (CID 46638038) is 3-[[(2-chloropyridine-4-carbonyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide.
What is the SMILES notation for 3-[[(2-chloropyridine-4-carbonyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide?
The canonical SMILES for 3-[[(2-chloropyridine-4-carbonyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide is COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3ccnc(Cl)c3)c2)cc1.
What is the InChIKey of 3-[[(2-chloropyridine-4-carbonyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide?
The InChIKey is KDUKIEYFPKRSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O5S/c1-30-16-7-5-15(6-8-16)25-31(28,29)17-4-2-3-13(11-17)19(26)23-24-20(27)14-9-10-22-18(21)12-14/h2-12,25H,1H3,(H,23,26)(H,24,27).
What are the key properties of 3-[[(2-chloropyridine-4-carbonyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide?
3-[[(2-chloropyridine-4-carbonyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide has a molecular weight of 460.90 g/mol, XLogP of 2.62, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-chloropyridine-4-carbonyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 46638038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).