N-[3-hydroxy-1-[2-[(1-methanehydrazonoylpiperidin-3-yl)methylsulfanylmethyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]naphthalene-2-sulfonamide

C25H35N5O4S2 — CID 67766511

About N-[3-hydroxy-1-[2-[(1-methanehydrazonoylpiperidin-3-yl)methylsulfanylmethyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]naphthalene-2-sulfonamide

N-[3-hydroxy-1-[2-[(1-methanehydrazonoylpiperidin-3-yl)methylsulfanylmethyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]naphthalene-2-sulfonamide (PubChem CID 67766511) has the molecular formula C25H35N5O4S2 and a molecular weight of 533.72 g/mol. Its IUPAC name is N-[3-hydroxy-1-[2-[(1-methanehydrazonoylpiperidin-3-yl)methylsulfanylmethyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]naphthalene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[3-hydroxy-1-[2-[(1-methanehydrazonoylpiperidin-3-yl)methylsulfanylmethyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]naphthalene-2-sulfonamide
• PubChem CID: 67766511
• Molecular Formula: C25H35N5O4S2
• Molecular Weight: 533.72 g/mol
• Exact Mass: 533.21
• IUPAC Name: N-[3-hydroxy-1-[2-[(1-methanehydrazonoylpiperidin-3-yl)methylsulfanylmethyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]naphthalene-2-sulfonamide
• SMILES: NN=CN1CCCC(CSCC2CCCN2C(=O)C(CO)NS(=O)(=O)c2ccc3ccccc3c2)C1
• InChI: InChI=1S/C25H35N5O4S2/c26-27-18-29-11-3-5-19(14-29)16-35-17-22-8-4-12-30(22)25(32)24(15-31)28-36(33,34)23-10-9-20-6-1-2-7-21(20)13-23/h1-2,6-7,9-10,13,18-19,22,24,28,31H,3-5,8,11-12,14-17,26H2
• InChIKey: QQDRCHUISGXIMP-UHFFFAOYSA-N
• XLogP: 1.82
• TPSA: 128.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.72
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-1-[2-[(1-methanehydrazonoylpiperidin-3-yl)methylsulfanylmethyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]naphthalene-2-sulfonamide?

The IUPAC name of N-[3-hydroxy-1-[2-[(1-methanehydrazonoylpiperidin-3-yl)methylsulfanylmethyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]naphthalene-2-sulfonamide (CID 67766511) is N-[3-hydroxy-1-[2-[(1-methanehydrazonoylpiperidin-3-yl)methylsulfanylmethyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]naphthalene-2-sulfonamide.

What is the SMILES notation for N-[3-hydroxy-1-[2-[(1-methanehydrazonoylpiperidin-3-yl)methylsulfanylmethyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]naphthalene-2-sulfonamide?

The canonical SMILES for N-[3-hydroxy-1-[2-[(1-methanehydrazonoylpiperidin-3-yl)methylsulfanylmethyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]naphthalene-2-sulfonamide is NN=CN1CCCC(CSCC2CCCN2C(=O)C(CO)NS(=O)(=O)c2ccc3ccccc3c2)C1.

What is the InChIKey of N-[3-hydroxy-1-[2-[(1-methanehydrazonoylpiperidin-3-yl)methylsulfanylmethyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]naphthalene-2-sulfonamide?

The InChIKey is QQDRCHUISGXIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O4S2/c26-27-18-29-11-3-5-19(14-29)16-35-17-22-8-4-12-30(22)25(32)24(15-31)28-36(33,34)23-10-9-20-6-1-2-7-21(20)13-23/h1-2,6-7,9-10,13,18-19,22,24,28,31H,3-5,8,11-12,14-17,26H2.

What are the key properties of N-[3-hydroxy-1-[2-[(1-methanehydrazonoylpiperidin-3-yl)methylsulfanylmethyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]naphthalene-2-sulfonamide?

N-[3-hydroxy-1-[2-[(1-methanehydrazonoylpiperidin-3-yl)methylsulfanylmethyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]naphthalene-2-sulfonamide has a molecular weight of 533.72 g/mol, XLogP of 1.82, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-hydroxy-1-[2-[(1-methanehydrazonoylpiperidin-3-yl)methylsulfanylmethyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]naphthalene-2-sulfonamide is sourced from PubChem (CID 67766511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).