N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxy-4-[(2S)-1-methylpiperidin-2-yl]benzenesulfonamide

C28H34N6O6S — CID 177114405

About N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxy-4-[(2S)-1-methylpiperidin-2-yl]benzenesulfonamide

N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxy-4-[(2S)-1-methylpiperidin-2-yl]benzenesulfonamide (PubChem CID 177114405) has the molecular formula C28H34N6O6S and a molecular weight of 582.68 g/mol. Its IUPAC name is N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxy-4-[(2S)-1-methylpiperidin-2-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxy-4-[(2S)-1-methylpiperidin-2-yl]benzenesulfonamide
• PubChem CID: 177114405
• Molecular Formula: C28H34N6O6S
• Molecular Weight: 582.68 g/mol
• Exact Mass: 582.23
• IUPAC Name: N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxy-4-[(2S)-1-methylpiperidin-2-yl]benzenesulfonamide
• SMILES: COc1cc2c(NS(=O)(=O)c3c(OC)cc([C@@H]4CCCCN4C)cc3OC)noc2cc1Nc1cc(C2CC2)[nH]n1
• InChI: InChI=1S/C28H34N6O6S/c1-34-10-6-5-7-21(34)17-11-24(38-3)27(25(12-17)39-4)41(35,36)33-28-18-13-23(37-2)20(14-22(18)40-32-28)29-26-15-19(30-31-26)16-8-9-16/h11-16,21H,5-10H2,1-4H3,(H,32,33)(H2,29,30,31)/t21-/m0/s1
• InChIKey: KLCSTBNLGWFJKN-NRFANRHFSA-N
• XLogP: 5.16
• TPSA: 143.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.68
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxy-4-[(2S)-1-methylpiperidin-2-yl]benzenesulfonamide?

The IUPAC name of N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxy-4-[(2S)-1-methylpiperidin-2-yl]benzenesulfonamide (CID 177114405) is N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxy-4-[(2S)-1-methylpiperidin-2-yl]benzenesulfonamide.

What is the SMILES notation for N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxy-4-[(2S)-1-methylpiperidin-2-yl]benzenesulfonamide?

The canonical SMILES for N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxy-4-[(2S)-1-methylpiperidin-2-yl]benzenesulfonamide is COc1cc2c(NS(=O)(=O)c3c(OC)cc([C@@H]4CCCCN4C)cc3OC)noc2cc1Nc1cc(C2CC2)[nH]n1.

What is the InChIKey of N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxy-4-[(2S)-1-methylpiperidin-2-yl]benzenesulfonamide?

The InChIKey is KLCSTBNLGWFJKN-NRFANRHFSA-N. The full InChI is InChI=1S/C28H34N6O6S/c1-34-10-6-5-7-21(34)17-11-24(38-3)27(25(12-17)39-4)41(35,36)33-28-18-13-23(37-2)20(14-22(18)40-32-28)29-26-15-19(30-31-26)16-8-9-16/h11-16,21H,5-10H2,1-4H3,(H,32,33)(H2,29,30,31)/t21-/m0/s1.

What are the key properties of N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxy-4-[(2S)-1-methylpiperidin-2-yl]benzenesulfonamide?

N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxy-4-[(2S)-1-methylpiperidin-2-yl]benzenesulfonamide has a molecular weight of 582.68 g/mol, XLogP of 5.16, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxy-4-[(2S)-1-methylpiperidin-2-yl]benzenesulfonamide is sourced from PubChem (CID 177114405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).