benzyl N-[(1S)-5-(sulfamoylamino)-1-(6-thiophen-2-yl-1H-benzimidazol-2-yl)pentyl]carbamate

C24H27N5O4S2 — CID 42601488

About benzyl N-[(1S)-5-(sulfamoylamino)-1-(6-thiophen-2-yl-1H-benzimidazol-2-yl)pentyl]carbamate

benzyl N-[(1S)-5-(sulfamoylamino)-1-(6-thiophen-2-yl-1H-benzimidazol-2-yl)pentyl]carbamate (PubChem CID 42601488) has the molecular formula C24H27N5O4S2 and a molecular weight of 513.65 g/mol. Its IUPAC name is benzyl N-[(1S)-5-(sulfamoylamino)-1-(6-thiophen-2-yl-1H-benzimidazol-2-yl)pentyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(1S)-5-(sulfamoylamino)-1-(6-thiophen-2-yl-1H-benzimidazol-2-yl)pentyl]carbamate
• PubChem CID: 42601488
• Molecular Formula: C24H27N5O4S2
• Molecular Weight: 513.65 g/mol
• Exact Mass: 513.15
• IUPAC Name: benzyl N-[(1S)-5-(sulfamoylamino)-1-(6-thiophen-2-yl-1H-benzimidazol-2-yl)pentyl]carbamate
• SMILES: NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)c1nc2ccc(-c3cccs3)cc2[nH]1
• InChI: InChI=1S/C24H27N5O4S2/c25-35(31,32)26-13-5-4-9-20(29-24(30)33-16-17-7-2-1-3-8-17)23-27-19-12-11-18(15-21(19)28-23)22-10-6-14-34-22/h1-3,6-8,10-12,14-15,20,26H,4-5,9,13,16H2,(H,27,28)(H,29,30)(H2,25,31,32)/t20-/m0/s1
• InChIKey: YRIDWNXYEOZNIQ-FQEVSTJZSA-N
• XLogP: 4.22
• TPSA: 139.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.65
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-5-(sulfamoylamino)-1-(6-thiophen-2-yl-1H-benzimidazol-2-yl)pentyl]carbamate?

The IUPAC name of benzyl N-[(1S)-5-(sulfamoylamino)-1-(6-thiophen-2-yl-1H-benzimidazol-2-yl)pentyl]carbamate (CID 42601488) is benzyl N-[(1S)-5-(sulfamoylamino)-1-(6-thiophen-2-yl-1H-benzimidazol-2-yl)pentyl]carbamate.

What is the SMILES notation for benzyl N-[(1S)-5-(sulfamoylamino)-1-(6-thiophen-2-yl-1H-benzimidazol-2-yl)pentyl]carbamate?

The canonical SMILES for benzyl N-[(1S)-5-(sulfamoylamino)-1-(6-thiophen-2-yl-1H-benzimidazol-2-yl)pentyl]carbamate is NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)c1nc2ccc(-c3cccs3)cc2[nH]1.

What is the InChIKey of benzyl N-[(1S)-5-(sulfamoylamino)-1-(6-thiophen-2-yl-1H-benzimidazol-2-yl)pentyl]carbamate?

The InChIKey is YRIDWNXYEOZNIQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H27N5O4S2/c25-35(31,32)26-13-5-4-9-20(29-24(30)33-16-17-7-2-1-3-8-17)23-27-19-12-11-18(15-21(19)28-23)22-10-6-14-34-22/h1-3,6-8,10-12,14-15,20,26H,4-5,9,13,16H2,(H,27,28)(H,29,30)(H2,25,31,32)/t20-/m0/s1.

What are the key properties of benzyl N-[(1S)-5-(sulfamoylamino)-1-(6-thiophen-2-yl-1H-benzimidazol-2-yl)pentyl]carbamate?

benzyl N-[(1S)-5-(sulfamoylamino)-1-(6-thiophen-2-yl-1H-benzimidazol-2-yl)pentyl]carbamate has a molecular weight of 513.65 g/mol, XLogP of 4.22, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(1S)-5-(sulfamoylamino)-1-(6-thiophen-2-yl-1H-benzimidazol-2-yl)pentyl]carbamate is sourced from PubChem (CID 42601488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).