6-chloro-N-[1-[(2S)-1-[3-[(3-hydroxy-2,2-dimethylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide

C27H37ClN4O5S — CID 69339268

About 6-chloro-N-[1-[(2S)-1-[3-[(3-hydroxy-2,2-dimethylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide

6-chloro-N-[1-[(2S)-1-[3-[(3-hydroxy-2,2-dimethylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide (PubChem CID 69339268) has the molecular formula C27H37ClN4O5S and a molecular weight of 565.14 g/mol. Its IUPAC name is 6-chloro-N-[1-[(2S)-1-[3-[(3-hydroxy-2,2-dimethylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide.

Molecular Properties

• Compound Name: 6-chloro-N-[1-[(2S)-1-[3-[(3-hydroxy-2,2-dimethylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
• PubChem CID: 69339268
• Molecular Formula: C27H37ClN4O5S
• Molecular Weight: 565.14 g/mol
• Exact Mass: 564.22
• IUPAC Name: 6-chloro-N-[1-[(2S)-1-[3-[(3-hydroxy-2,2-dimethylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
• SMILES: C[C@@H](C(=O)N1CCCC(NCC(C)(C)CO)C1)N1CCC(NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
• InChI: InChI=1S/C27H37ClN4O5S/c1-18(25(34)31-11-4-5-22(15-31)29-16-27(2,3)17-33)32-12-10-24(26(32)35)30-38(36,37)23-9-7-19-13-21(28)8-6-20(19)14-23/h6-9,13-14,18,22,24,29-30,33H,4-5,10-12,15-17H2,1-3H3/t18-,22?,24?/m0/s1
• InChIKey: VQNHNFSLJGGTOB-IYHNFFKESA-N
• XLogP: 2.36
• TPSA: 119.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.14
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[1-[(2S)-1-[3-[(3-hydroxy-2,2-dimethylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide?

The IUPAC name of 6-chloro-N-[1-[(2S)-1-[3-[(3-hydroxy-2,2-dimethylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide (CID 69339268) is 6-chloro-N-[1-[(2S)-1-[3-[(3-hydroxy-2,2-dimethylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide.

What is the SMILES notation for 6-chloro-N-[1-[(2S)-1-[3-[(3-hydroxy-2,2-dimethylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide?

The canonical SMILES for 6-chloro-N-[1-[(2S)-1-[3-[(3-hydroxy-2,2-dimethylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide is C[C@@H](C(=O)N1CCCC(NCC(C)(C)CO)C1)N1CCC(NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O.

What is the InChIKey of 6-chloro-N-[1-[(2S)-1-[3-[(3-hydroxy-2,2-dimethylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide?

The InChIKey is VQNHNFSLJGGTOB-IYHNFFKESA-N. The full InChI is InChI=1S/C27H37ClN4O5S/c1-18(25(34)31-11-4-5-22(15-31)29-16-27(2,3)17-33)32-12-10-24(26(32)35)30-38(36,37)23-9-7-19-13-21(28)8-6-20(19)14-23/h6-9,13-14,18,22,24,29-30,33H,4-5,10-12,15-17H2,1-3H3/t18-,22?,24?/m0/s1.

What are the key properties of 6-chloro-N-[1-[(2S)-1-[3-[(3-hydroxy-2,2-dimethylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide?

6-chloro-N-[1-[(2S)-1-[3-[(3-hydroxy-2,2-dimethylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide has a molecular weight of 565.14 g/mol, XLogP of 2.36, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[1-[(2S)-1-[3-[(3-hydroxy-2,2-dimethylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide is sourced from PubChem (CID 69339268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).