N-[3-chloro-5-[7-methyl-8-(4-methylpiperazin-1-yl)-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]phenyl]methanesulfonamide

C26H29ClN4O5S — CID 155555841

About N-[3-chloro-5-[7-methyl-8-(4-methylpiperazin-1-yl)-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]phenyl]methanesulfonamide

N-[3-chloro-5-[7-methyl-8-(4-methylpiperazin-1-yl)-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]phenyl]methanesulfonamide (PubChem CID 155555841) has the molecular formula C26H29ClN4O5S and a molecular weight of 545.06 g/mol. Its IUPAC name is N-[3-chloro-5-[7-methyl-8-(4-methylpiperazin-1-yl)-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-chloro-5-[7-methyl-8-(4-methylpiperazin-1-yl)-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]phenyl]methanesulfonamide
• PubChem CID: 155555841
• Molecular Formula: C26H29ClN4O5S
• Molecular Weight: 545.06 g/mol
• Exact Mass: 544.15
• IUPAC Name: N-[3-chloro-5-[7-methyl-8-(4-methylpiperazin-1-yl)-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]phenyl]methanesulfonamide
• SMILES: Cc1c(N2CCN(C)CC2)ccc2c3c(c(=O)oc12)CN(C(=O)c1cc(Cl)cc(NS(C)(=O)=O)c1)CC3
• InChI: InChI=1S/C26H29ClN4O5S/c1-16-23(30-10-8-29(2)9-11-30)5-4-21-20-6-7-31(15-22(20)26(33)36-24(16)21)25(32)17-12-18(27)14-19(13-17)28-37(3,34)35/h4-5,12-14,28H,6-11,15H2,1-3H3
• InChIKey: GGHDEWXYOLNPNC-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 103.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.06
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-[7-methyl-8-(4-methylpiperazin-1-yl)-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]phenyl]methanesulfonamide?

The IUPAC name of N-[3-chloro-5-[7-methyl-8-(4-methylpiperazin-1-yl)-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]phenyl]methanesulfonamide (CID 155555841) is N-[3-chloro-5-[7-methyl-8-(4-methylpiperazin-1-yl)-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[3-chloro-5-[7-methyl-8-(4-methylpiperazin-1-yl)-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]phenyl]methanesulfonamide?

The canonical SMILES for N-[3-chloro-5-[7-methyl-8-(4-methylpiperazin-1-yl)-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]phenyl]methanesulfonamide is Cc1c(N2CCN(C)CC2)ccc2c3c(c(=O)oc12)CN(C(=O)c1cc(Cl)cc(NS(C)(=O)=O)c1)CC3.

What is the InChIKey of N-[3-chloro-5-[7-methyl-8-(4-methylpiperazin-1-yl)-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]phenyl]methanesulfonamide?

The InChIKey is GGHDEWXYOLNPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O5S/c1-16-23(30-10-8-29(2)9-11-30)5-4-21-20-6-7-31(15-22(20)26(33)36-24(16)21)25(32)17-12-18(27)14-19(13-17)28-37(3,34)35/h4-5,12-14,28H,6-11,15H2,1-3H3.

What are the key properties of N-[3-chloro-5-[7-methyl-8-(4-methylpiperazin-1-yl)-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]phenyl]methanesulfonamide?

N-[3-chloro-5-[7-methyl-8-(4-methylpiperazin-1-yl)-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]phenyl]methanesulfonamide has a molecular weight of 545.06 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-5-[7-methyl-8-(4-methylpiperazin-1-yl)-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 155555841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).