6-chloro-N-[(3S)-1-[(2S)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide

C23H29ClN4O4S — CID 69329841

About 6-chloro-N-[(3S)-1-[(2S)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide

6-chloro-N-[(3S)-1-[(2S)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide (PubChem CID 69329841) has the molecular formula C23H29ClN4O4S and a molecular weight of 493.03 g/mol. Its IUPAC name is 6-chloro-N-[(3S)-1-[(2S)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide.

Molecular Properties

• Compound Name: 6-chloro-N-[(3S)-1-[(2S)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
• PubChem CID: 69329841
• Molecular Formula: C23H29ClN4O4S
• Molecular Weight: 493.03 g/mol
• Exact Mass: 492.16
• IUPAC Name: 6-chloro-N-[(3S)-1-[(2S)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
• SMILES: CNCC1CCN(C(=O)[C@H](C)N2CC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)C1
• InChI: InChI=1S/C23H29ClN4O4S/c1-15(22(29)27-9-7-16(14-27)13-25-2)28-10-8-21(23(28)30)26-33(31,32)20-6-4-17-11-19(24)5-3-18(17)12-20/h3-6,11-12,15-16,21,25-26H,7-10,13-14H2,1-2H3/t15-,16?,21-/m0/s1
• InChIKey: DDFBKORLHKRVQR-BTLCHPSKSA-N
• XLogP: 1.83
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.03
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3S)-1-[(2S)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide?

The IUPAC name of 6-chloro-N-[(3S)-1-[(2S)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide (CID 69329841) is 6-chloro-N-[(3S)-1-[(2S)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide.

What is the SMILES notation for 6-chloro-N-[(3S)-1-[(2S)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide?

The canonical SMILES for 6-chloro-N-[(3S)-1-[(2S)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide is CNCC1CCN(C(=O)[C@H](C)N2CC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)C1.

What is the InChIKey of 6-chloro-N-[(3S)-1-[(2S)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide?

The InChIKey is DDFBKORLHKRVQR-BTLCHPSKSA-N. The full InChI is InChI=1S/C23H29ClN4O4S/c1-15(22(29)27-9-7-16(14-27)13-25-2)28-10-8-21(23(28)30)26-33(31,32)20-6-4-17-11-19(24)5-3-18(17)12-20/h3-6,11-12,15-16,21,25-26H,7-10,13-14H2,1-2H3/t15-,16?,21-/m0/s1.

What are the key properties of 6-chloro-N-[(3S)-1-[(2S)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide?

6-chloro-N-[(3S)-1-[(2S)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide has a molecular weight of 493.03 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[(3S)-1-[(2S)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide is sourced from PubChem (CID 69329841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).