N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]naphthalene-2-sulfonamide;N-(4-chloro-2-pyridin-3-ylsulfonylphenyl)-4-nitrobenzenesulfonamide

C39H27Cl2N5O9S3 — CID 159841678

About N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]naphthalene-2-sulfonamide;N-(4-chloro-2-pyridin-3-ylsulfonylphenyl)-4-nitrobenzenesulfonamide

N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]naphthalene-2-sulfonamide;N-(4-chloro-2-pyridin-3-ylsulfonylphenyl)-4-nitrobenzenesulfonamide (PubChem CID 159841678) has the molecular formula C39H27Cl2N5O9S3 and a molecular weight of 876.78 g/mol. Its IUPAC name is N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]naphthalene-2-sulfonamide;N-(4-chloro-2-pyridin-3-ylsulfonylphenyl)-4-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]naphthalene-2-sulfonamide;N-(4-chloro-2-pyridin-3-ylsulfonylphenyl)-4-nitrobenzenesulfonamide
• PubChem CID: 159841678
• Molecular Formula: C39H27Cl2N5O9S3
• Molecular Weight: 876.78 g/mol
• Exact Mass: 875.03
• IUPAC Name: N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]naphthalene-2-sulfonamide;N-(4-chloro-2-pyridin-3-ylsulfonylphenyl)-4-nitrobenzenesulfonamide
• SMILES: O=C(c1cccnc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc2ccccc2c1.O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2S(=O)(=O)c2cccnc2)cc1
• InChI: InChI=1S/C22H15ClN2O3S.C17H12ClN3O6S2/c23-18-8-10-21(20(13-18)22(26)17-6-3-11-24-14-17)25-29(27,28)19-9-7-15-4-1-2-5-16(15)12-19;18-12-3-8-16(17(10-12)28(24,25)15-2-1-9-19-11-15)20-29(26,27)14-6-4-13(5-7-14)21(22)23/h1-14,25H;1-11,20H
• InChIKey: NOTHUPDQIPCKIZ-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 212.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	876.78
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]naphthalene-2-sulfonamide;N-(4-chloro-2-pyridin-3-ylsulfonylphenyl)-4-nitrobenzenesulfonamide?

The IUPAC name of N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]naphthalene-2-sulfonamide;N-(4-chloro-2-pyridin-3-ylsulfonylphenyl)-4-nitrobenzenesulfonamide (CID 159841678) is N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]naphthalene-2-sulfonamide;N-(4-chloro-2-pyridin-3-ylsulfonylphenyl)-4-nitrobenzenesulfonamide.

What is the SMILES notation for N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]naphthalene-2-sulfonamide;N-(4-chloro-2-pyridin-3-ylsulfonylphenyl)-4-nitrobenzenesulfonamide?

The canonical SMILES for N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]naphthalene-2-sulfonamide;N-(4-chloro-2-pyridin-3-ylsulfonylphenyl)-4-nitrobenzenesulfonamide is O=C(c1cccnc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc2ccccc2c1.O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2S(=O)(=O)c2cccnc2)cc1.

What is the InChIKey of N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]naphthalene-2-sulfonamide;N-(4-chloro-2-pyridin-3-ylsulfonylphenyl)-4-nitrobenzenesulfonamide?

The InChIKey is NOTHUPDQIPCKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN2O3S.C17H12ClN3O6S2/c23-18-8-10-21(20(13-18)22(26)17-6-3-11-24-14-17)25-29(27,28)19-9-7-15-4-1-2-5-16(15)12-19;18-12-3-8-16(17(10-12)28(24,25)15-2-1-9-19-11-15)20-29(26,27)14-6-4-13(5-7-14)21(22)23/h1-14,25H;1-11,20H.

What are the key properties of N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]naphthalene-2-sulfonamide;N-(4-chloro-2-pyridin-3-ylsulfonylphenyl)-4-nitrobenzenesulfonamide?

N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]naphthalene-2-sulfonamide;N-(4-chloro-2-pyridin-3-ylsulfonylphenyl)-4-nitrobenzenesulfonamide has a molecular weight of 876.78 g/mol, XLogP of 8.20, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]naphthalene-2-sulfonamide;N-(4-chloro-2-pyridin-3-ylsulfonylphenyl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 159841678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).