N-[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]-4-methyl-2-[(1-oxidopyridin-1-ium-2-yl)sulfonylamino]pentanamide

C22H31N5O7S2 — CID 91076458

About N-[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]-4-methyl-2-[(1-oxidopyridin-1-ium-2-yl)sulfonylamino]pentanamide

N-[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]-4-methyl-2-[(1-oxidopyridin-1-ium-2-yl)sulfonylamino]pentanamide (PubChem CID 91076458) has the molecular formula C22H31N5O7S2 and a molecular weight of 541.65 g/mol. Its IUPAC name is N-[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]-4-methyl-2-[(1-oxidopyridin-1-ium-2-yl)sulfonylamino]pentanamide.

Molecular Properties

• Compound Name: N-[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]-4-methyl-2-[(1-oxidopyridin-1-ium-2-yl)sulfonylamino]pentanamide
• PubChem CID: 91076458
• Molecular Formula: C22H31N5O7S2
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.17
• IUPAC Name: N-[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]-4-methyl-2-[(1-oxidopyridin-1-ium-2-yl)sulfonylamino]pentanamide
• SMILES: CC(C)CC(NS(=O)(=O)c1cccc[n+]1[O-])C(=O)NC1CCCN(S(=O)(=O)c2ccccn2)C[C@@H]1O
• InChI: InChI=1S/C22H31N5O7S2/c1-16(2)14-18(25-35(31,32)21-10-4-6-13-27(21)30)22(29)24-17-8-7-12-26(15-19(17)28)36(33,34)20-9-3-5-11-23-20/h3-6,9-11,13,16-19,25,28H,7-8,12,14-15H2,1-2H3,(H,24,29)/t17?,18?,19-/m0/s1
• InChIKey: FMZGGYWLDSKJQG-ACBHZAAOSA-N
• XLogP: -0.26
• TPSA: 172.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	-0.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]-4-methyl-2-[(1-oxidopyridin-1-ium-2-yl)sulfonylamino]pentanamide?

The IUPAC name of N-[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]-4-methyl-2-[(1-oxidopyridin-1-ium-2-yl)sulfonylamino]pentanamide (CID 91076458) is N-[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]-4-methyl-2-[(1-oxidopyridin-1-ium-2-yl)sulfonylamino]pentanamide.

What is the SMILES notation for N-[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]-4-methyl-2-[(1-oxidopyridin-1-ium-2-yl)sulfonylamino]pentanamide?

The canonical SMILES for N-[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]-4-methyl-2-[(1-oxidopyridin-1-ium-2-yl)sulfonylamino]pentanamide is CC(C)CC(NS(=O)(=O)c1cccc[n+]1[O-])C(=O)NC1CCCN(S(=O)(=O)c2ccccn2)C[C@@H]1O.

What is the InChIKey of N-[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]-4-methyl-2-[(1-oxidopyridin-1-ium-2-yl)sulfonylamino]pentanamide?

The InChIKey is FMZGGYWLDSKJQG-ACBHZAAOSA-N. The full InChI is InChI=1S/C22H31N5O7S2/c1-16(2)14-18(25-35(31,32)21-10-4-6-13-27(21)30)22(29)24-17-8-7-12-26(15-19(17)28)36(33,34)20-9-3-5-11-23-20/h3-6,9-11,13,16-19,25,28H,7-8,12,14-15H2,1-2H3,(H,24,29)/t17?,18?,19-/m0/s1.

What are the key properties of N-[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]-4-methyl-2-[(1-oxidopyridin-1-ium-2-yl)sulfonylamino]pentanamide?

N-[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]-4-methyl-2-[(1-oxidopyridin-1-ium-2-yl)sulfonylamino]pentanamide has a molecular weight of 541.65 g/mol, XLogP of -0.26, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]-4-methyl-2-[(1-oxidopyridin-1-ium-2-yl)sulfonylamino]pentanamide is sourced from PubChem (CID 91076458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).