N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-cyclopentyl-N'-[(2-fluoro-3-pyridinyl)methyl]butane-1,4-diamine

C30H35FN4O2S — CID 163299265

About N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-cyclopentyl-N'-[(2-fluoro-3-pyridinyl)methyl]butane-1,4-diamine

N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-cyclopentyl-N'-[(2-fluoro-3-pyridinyl)methyl]butane-1,4-diamine (PubChem CID 163299265) has the molecular formula C30H35FN4O2S and a molecular weight of 534.70 g/mol. Its IUPAC name is N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-cyclopentyl-N'-[(2-fluoro-3-pyridinyl)methyl]butane-1,4-diamine.

Molecular Properties

• Compound Name: N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-cyclopentyl-N'-[(2-fluoro-3-pyridinyl)methyl]butane-1,4-diamine
• PubChem CID: 163299265
• Molecular Formula: C30H35FN4O2S
• Molecular Weight: 534.70 g/mol
• Exact Mass: 534.25
• IUPAC Name: N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-cyclopentyl-N'-[(2-fluoro-3-pyridinyl)methyl]butane-1,4-diamine
• SMILES: O=S(=O)(c1ccccc1)n1cc(CN(CCCCNC2CCCC2)Cc2cccnc2F)c2ccccc21
• InChI: InChI=1S/C30H35FN4O2S/c31-30-24(11-10-19-33-30)21-34(20-9-8-18-32-26-12-4-5-13-26)22-25-23-35(29-17-7-6-16-28(25)29)38(36,37)27-14-2-1-3-15-27/h1-3,6-7,10-11,14-17,19,23,26,32H,4-5,8-9,12-13,18,20-22H2
• InChIKey: ZUPATRZDHLUDJI-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.70
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-cyclopentyl-N'-[(2-fluoro-3-pyridinyl)methyl]butane-1,4-diamine?

The IUPAC name of N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-cyclopentyl-N'-[(2-fluoro-3-pyridinyl)methyl]butane-1,4-diamine (CID 163299265) is N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-cyclopentyl-N'-[(2-fluoro-3-pyridinyl)methyl]butane-1,4-diamine.

What is the SMILES notation for N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-cyclopentyl-N'-[(2-fluoro-3-pyridinyl)methyl]butane-1,4-diamine?

The canonical SMILES for N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-cyclopentyl-N'-[(2-fluoro-3-pyridinyl)methyl]butane-1,4-diamine is O=S(=O)(c1ccccc1)n1cc(CN(CCCCNC2CCCC2)Cc2cccnc2F)c2ccccc21.

What is the InChIKey of N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-cyclopentyl-N'-[(2-fluoro-3-pyridinyl)methyl]butane-1,4-diamine?

The InChIKey is ZUPATRZDHLUDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN4O2S/c31-30-24(11-10-19-33-30)21-34(20-9-8-18-32-26-12-4-5-13-26)22-25-23-35(29-17-7-6-16-28(25)29)38(36,37)27-14-2-1-3-15-27/h1-3,6-7,10-11,14-17,19,23,26,32H,4-5,8-9,12-13,18,20-22H2.

What are the key properties of N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-cyclopentyl-N'-[(2-fluoro-3-pyridinyl)methyl]butane-1,4-diamine?

N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-cyclopentyl-N'-[(2-fluoro-3-pyridinyl)methyl]butane-1,4-diamine has a molecular weight of 534.70 g/mol, XLogP of 5.73, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-cyclopentyl-N'-[(2-fluoro-3-pyridinyl)methyl]butane-1,4-diamine is sourced from PubChem (CID 163299265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).