[4-[[3-[1-[(3-chlorophenyl)methyl]pyrrole-3-carbonyl]-4-pyridinyl]amino]-2-hydroxycyclopentyl]methyl sulfamate

C23H25ClN4O5S — CID 123797789

About [4-[[3-[1-[(3-chlorophenyl)methyl]pyrrole-3-carbonyl]-4-pyridinyl]amino]-2-hydroxycyclopentyl]methyl sulfamate

[4-[[3-[1-[(3-chlorophenyl)methyl]pyrrole-3-carbonyl]-4-pyridinyl]amino]-2-hydroxycyclopentyl]methyl sulfamate (PubChem CID 123797789) has the molecular formula C23H25ClN4O5S and a molecular weight of 505.00 g/mol. Its IUPAC name is [4-[[3-[1-[(3-chlorophenyl)methyl]pyrrole-3-carbonyl]-4-pyridinyl]amino]-2-hydroxycyclopentyl]methyl sulfamate.

Molecular Properties

• Compound Name: [4-[[3-[1-[(3-chlorophenyl)methyl]pyrrole-3-carbonyl]-4-pyridinyl]amino]-2-hydroxycyclopentyl]methyl sulfamate
• PubChem CID: 123797789
• Molecular Formula: C23H25ClN4O5S
• Molecular Weight: 505.00 g/mol
• Exact Mass: 504.12
• IUPAC Name: [4-[[3-[1-[(3-chlorophenyl)methyl]pyrrole-3-carbonyl]-4-pyridinyl]amino]-2-hydroxycyclopentyl]methyl sulfamate
• SMILES: NS(=O)(=O)OCC1CC(Nc2ccncc2C(=O)c2ccn(Cc3cccc(Cl)c3)c2)CC1O
• InChI: InChI=1S/C23H25ClN4O5S/c24-18-3-1-2-15(8-18)12-28-7-5-16(13-28)23(30)20-11-26-6-4-21(20)27-19-9-17(22(29)10-19)14-33-34(25,31)32/h1-8,11,13,17,19,22,29H,9-10,12,14H2,(H,26,27)(H2,25,31,32)
• InChIKey: YCIITDSPQHWVHZ-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 136.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.00
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[[3-[1-[(3-chlorophenyl)methyl]pyrrole-3-carbonyl]-4-pyridinyl]amino]-2-hydroxycyclopentyl]methyl sulfamate?

The IUPAC name of [4-[[3-[1-[(3-chlorophenyl)methyl]pyrrole-3-carbonyl]-4-pyridinyl]amino]-2-hydroxycyclopentyl]methyl sulfamate (CID 123797789) is [4-[[3-[1-[(3-chlorophenyl)methyl]pyrrole-3-carbonyl]-4-pyridinyl]amino]-2-hydroxycyclopentyl]methyl sulfamate.

What is the SMILES notation for [4-[[3-[1-[(3-chlorophenyl)methyl]pyrrole-3-carbonyl]-4-pyridinyl]amino]-2-hydroxycyclopentyl]methyl sulfamate?

The canonical SMILES for [4-[[3-[1-[(3-chlorophenyl)methyl]pyrrole-3-carbonyl]-4-pyridinyl]amino]-2-hydroxycyclopentyl]methyl sulfamate is NS(=O)(=O)OCC1CC(Nc2ccncc2C(=O)c2ccn(Cc3cccc(Cl)c3)c2)CC1O.

What is the InChIKey of [4-[[3-[1-[(3-chlorophenyl)methyl]pyrrole-3-carbonyl]-4-pyridinyl]amino]-2-hydroxycyclopentyl]methyl sulfamate?

The InChIKey is YCIITDSPQHWVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O5S/c24-18-3-1-2-15(8-18)12-28-7-5-16(13-28)23(30)20-11-26-6-4-21(20)27-19-9-17(22(29)10-19)14-33-34(25,31)32/h1-8,11,13,17,19,22,29H,9-10,12,14H2,(H,26,27)(H2,25,31,32).

What are the key properties of [4-[[3-[1-[(3-chlorophenyl)methyl]pyrrole-3-carbonyl]-4-pyridinyl]amino]-2-hydroxycyclopentyl]methyl sulfamate?

[4-[[3-[1-[(3-chlorophenyl)methyl]pyrrole-3-carbonyl]-4-pyridinyl]amino]-2-hydroxycyclopentyl]methyl sulfamate has a molecular weight of 505.00 g/mol, XLogP of 2.59, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3-[1-[(3-chlorophenyl)methyl]pyrrole-3-carbonyl]-4-pyridinyl]amino]-2-hydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 123797789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).