6-chloro-N-[(3S)-1-[(2R)-1-[2-(hydroxymethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-N-methylnaphthalene-2-sulfonamide

C24H30ClN3O5S — CID 69329850

About 6-chloro-N-[(3S)-1-[(2R)-1-[2-(hydroxymethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-N-methylnaphthalene-2-sulfonamide

6-chloro-N-[(3S)-1-[(2R)-1-[2-(hydroxymethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-N-methylnaphthalene-2-sulfonamide (PubChem CID 69329850) has the molecular formula C24H30ClN3O5S and a molecular weight of 508.04 g/mol. Its IUPAC name is 6-chloro-N-[(3S)-1-[(2R)-1-[2-(hydroxymethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-N-methylnaphthalene-2-sulfonamide.

Molecular Properties

• Compound Name: 6-chloro-N-[(3S)-1-[(2R)-1-[2-(hydroxymethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-N-methylnaphthalene-2-sulfonamide
• PubChem CID: 69329850
• Molecular Formula: C24H30ClN3O5S
• Molecular Weight: 508.04 g/mol
• Exact Mass: 507.16
• IUPAC Name: 6-chloro-N-[(3S)-1-[(2R)-1-[2-(hydroxymethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-N-methylnaphthalene-2-sulfonamide
• SMILES: C[C@H](C(=O)N1CCCCC1CO)N1CC[C@H](N(C)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
• InChI: InChI=1S/C24H30ClN3O5S/c1-16(23(30)28-11-4-3-5-20(28)15-29)27-12-10-22(24(27)31)26(2)34(32,33)21-9-7-17-13-19(25)8-6-18(17)14-21/h6-9,13-14,16,20,22,29H,3-5,10-12,15H2,1-2H3/t16-,20?,22+/m1/s1
• InChIKey: KMXQOLXNSSFVCQ-JRSXHVCQSA-N
• XLogP: 2.48
• TPSA: 98.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.04
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3S)-1-[(2R)-1-[2-(hydroxymethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-N-methylnaphthalene-2-sulfonamide?

The IUPAC name of 6-chloro-N-[(3S)-1-[(2R)-1-[2-(hydroxymethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-N-methylnaphthalene-2-sulfonamide (CID 69329850) is 6-chloro-N-[(3S)-1-[(2R)-1-[2-(hydroxymethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-N-methylnaphthalene-2-sulfonamide.

What is the SMILES notation for 6-chloro-N-[(3S)-1-[(2R)-1-[2-(hydroxymethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-N-methylnaphthalene-2-sulfonamide?

The canonical SMILES for 6-chloro-N-[(3S)-1-[(2R)-1-[2-(hydroxymethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-N-methylnaphthalene-2-sulfonamide is C[C@H](C(=O)N1CCCCC1CO)N1CC[C@H](N(C)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O.

What is the InChIKey of 6-chloro-N-[(3S)-1-[(2R)-1-[2-(hydroxymethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-N-methylnaphthalene-2-sulfonamide?

The InChIKey is KMXQOLXNSSFVCQ-JRSXHVCQSA-N. The full InChI is InChI=1S/C24H30ClN3O5S/c1-16(23(30)28-11-4-3-5-20(28)15-29)27-12-10-22(24(27)31)26(2)34(32,33)21-9-7-17-13-19(25)8-6-18(17)14-21/h6-9,13-14,16,20,22,29H,3-5,10-12,15H2,1-2H3/t16-,20?,22+/m1/s1.

What are the key properties of 6-chloro-N-[(3S)-1-[(2R)-1-[2-(hydroxymethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-N-methylnaphthalene-2-sulfonamide?

6-chloro-N-[(3S)-1-[(2R)-1-[2-(hydroxymethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-N-methylnaphthalene-2-sulfonamide has a molecular weight of 508.04 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[(3S)-1-[(2R)-1-[2-(hydroxymethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-N-methylnaphthalene-2-sulfonamide is sourced from PubChem (CID 69329850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).