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

C25H27N5O7S — CID 177114464

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

N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxy-4-[(2S)-oxetan-2-yl]benzenesulfonamide (PubChem CID 177114464) has the molecular formula C25H27N5O7S and a molecular weight of 541.59 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)-oxetan-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)-oxetan-2-yl]benzenesulfonamide
• PubChem CID: 177114464
• Molecular Formula: C25H27N5O7S
• Molecular Weight: 541.59 g/mol
• Exact Mass: 541.16
• IUPAC Name: N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxy-4-[(2S)-oxetan-2-yl]benzenesulfonamide
• SMILES: COc1cc2c(NS(=O)(=O)c3c(OC)cc([C@@H]4CCO4)cc3OC)noc2cc1Nc1cc(C2CC2)[nH]n1
• InChI: InChI=1S/C25H27N5O7S/c1-33-20-10-15-19(11-17(20)26-23-12-16(27-28-23)13-4-5-13)37-29-25(15)30-38(31,32)24-21(34-2)8-14(9-22(24)35-3)18-6-7-36-18/h8-13,18H,4-7H2,1-3H3,(H,29,30)(H2,26,27,28)/t18-/m0/s1
• InChIKey: GIVBLNHIYGCRAL-SFHVURJKSA-N
• XLogP: 4.46
• TPSA: 149.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.59
LogP ≤ 5	4.46
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)-oxetan-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)-oxetan-2-yl]benzenesulfonamide (CID 177114464) is N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxy-4-[(2S)-oxetan-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)-oxetan-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)-oxetan-2-yl]benzenesulfonamide is COc1cc2c(NS(=O)(=O)c3c(OC)cc([C@@H]4CCO4)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)-oxetan-2-yl]benzenesulfonamide?

The InChIKey is GIVBLNHIYGCRAL-SFHVURJKSA-N. The full InChI is InChI=1S/C25H27N5O7S/c1-33-20-10-15-19(11-17(20)26-23-12-16(27-28-23)13-4-5-13)37-29-25(15)30-38(31,32)24-21(34-2)8-14(9-22(24)35-3)18-6-7-36-18/h8-13,18H,4-7H2,1-3H3,(H,29,30)(H2,26,27,28)/t18-/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)-oxetan-2-yl]benzenesulfonamide?

N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxy-4-[(2S)-oxetan-2-yl]benzenesulfonamide has a molecular weight of 541.59 g/mol, XLogP of 4.46, 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)-oxetan-2-yl]benzenesulfonamide is sourced from PubChem (CID 177114464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).