4-(2,4-dichlorophenyl)-N-[(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide

C26H32Cl2N4O4S2 — CID 59056515

About 4-(2,4-dichlorophenyl)-N-[(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide

4-(2,4-dichlorophenyl)-N-[(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide (PubChem CID 59056515) has the molecular formula C26H32Cl2N4O4S2 and a molecular weight of 599.61 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-N-[(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: 4-(2,4-dichlorophenyl)-N-[(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide
• PubChem CID: 59056515
• Molecular Formula: C26H32Cl2N4O4S2
• Molecular Weight: 599.61 g/mol
• Exact Mass: 598.12
• IUPAC Name: 4-(2,4-dichlorophenyl)-N-[(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide
• SMILES: O=C1[C@@H](NS(=O)(=O)c2cc(-c3ccc(Cl)cc3Cl)cs2)CCCN1CC(=O)N1CCC[C@H]1CN1CCCC1
• InChI: InChI=1S/C26H32Cl2N4O4S2/c27-19-7-8-21(22(28)14-19)18-13-25(37-17-18)38(35,36)29-23-6-4-11-31(26(23)34)16-24(33)32-12-3-5-20(32)15-30-9-1-2-10-30/h7-8,13-14,17,20,23,29H,1-6,9-12,15-16H2/t20-,23-/m0/s1
• InChIKey: SEAABVHUQLAGTM-REWPJTCUSA-N
• XLogP: 4.08
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.61
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-N-[(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide?

The IUPAC name of 4-(2,4-dichlorophenyl)-N-[(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide (CID 59056515) is 4-(2,4-dichlorophenyl)-N-[(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide.

What is the SMILES notation for 4-(2,4-dichlorophenyl)-N-[(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide?

The canonical SMILES for 4-(2,4-dichlorophenyl)-N-[(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide is O=C1[C@@H](NS(=O)(=O)c2cc(-c3ccc(Cl)cc3Cl)cs2)CCCN1CC(=O)N1CCC[C@H]1CN1CCCC1.

What is the InChIKey of 4-(2,4-dichlorophenyl)-N-[(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide?

The InChIKey is SEAABVHUQLAGTM-REWPJTCUSA-N. The full InChI is InChI=1S/C26H32Cl2N4O4S2/c27-19-7-8-21(22(28)14-19)18-13-25(37-17-18)38(35,36)29-23-6-4-11-31(26(23)34)16-24(33)32-12-3-5-20(32)15-30-9-1-2-10-30/h7-8,13-14,17,20,23,29H,1-6,9-12,15-16H2/t20-,23-/m0/s1.

What are the key properties of 4-(2,4-dichlorophenyl)-N-[(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide?

4-(2,4-dichlorophenyl)-N-[(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide has a molecular weight of 599.61 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,4-dichlorophenyl)-N-[(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 59056515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).