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

C27H31N7O7S — CID 176511538

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

N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxy-4-(4-methyl-3-oxopiperazin-1-yl)benzenesulfonamide (PubChem CID 176511538) has the molecular formula C27H31N7O7S and a molecular weight of 597.65 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-(4-methyl-3-oxopiperazin-1-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-(4-methyl-3-oxopiperazin-1-yl)benzenesulfonamide
• PubChem CID: 176511538
• Molecular Formula: C27H31N7O7S
• Molecular Weight: 597.65 g/mol
• Exact Mass: 597.20
• IUPAC Name: N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxy-4-(4-methyl-3-oxopiperazin-1-yl)benzenesulfonamide
• SMILES: COc1cc2c(NS(=O)(=O)c3c(OC)cc(N4CCN(C)C(=O)C4)cc3OC)noc2cc1Nc1cc(C2CC2)[nH]n1
• InChI: InChI=1S/C27H31N7O7S/c1-33-7-8-34(14-25(33)35)16-9-22(39-3)26(23(10-16)40-4)42(36,37)32-27-17-11-21(38-2)19(12-20(17)41-31-27)28-24-13-18(29-30-24)15-5-6-15/h9-13,15H,5-8,14H2,1-4H3,(H,31,32)(H2,28,29,30)
• InChIKey: DGCCTCIEIMJSQY-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 164.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.65
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-(4-methyl-3-oxopiperazin-1-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-(4-methyl-3-oxopiperazin-1-yl)benzenesulfonamide (CID 176511538) is N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxy-4-(4-methyl-3-oxopiperazin-1-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-(4-methyl-3-oxopiperazin-1-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-(4-methyl-3-oxopiperazin-1-yl)benzenesulfonamide is COc1cc2c(NS(=O)(=O)c3c(OC)cc(N4CCN(C)C(=O)C4)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-(4-methyl-3-oxopiperazin-1-yl)benzenesulfonamide?

The InChIKey is DGCCTCIEIMJSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O7S/c1-33-7-8-34(14-25(33)35)16-9-22(39-3)26(23(10-16)40-4)42(36,37)32-27-17-11-21(38-2)19(12-20(17)41-31-27)28-24-13-18(29-30-24)15-5-6-15/h9-13,15H,5-8,14H2,1-4H3,(H,31,32)(H2,28,29,30).

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-(4-methyl-3-oxopiperazin-1-yl)benzenesulfonamide?

N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxy-4-(4-methyl-3-oxopiperazin-1-yl)benzenesulfonamide has a molecular weight of 597.65 g/mol, XLogP of 3.28, 10 rotatable bonds, 3 hydrogen bond donors, and 11 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-(4-methyl-3-oxopiperazin-1-yl)benzenesulfonamide is sourced from PubChem (CID 176511538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).