(3R)-1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-3-carboxamide

C26H33ClN4O5S — CID 99967868

About (3R)-1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-3-carboxamide

(3R)-1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-3-carboxamide (PubChem CID 99967868) has the molecular formula C26H33ClN4O5S and a molecular weight of 549.09 g/mol. Its IUPAC name is (3R)-1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-3-carboxamide
• PubChem CID: 99967868
• Molecular Formula: C26H33ClN4O5S
• Molecular Weight: 549.09 g/mol
• Exact Mass: 548.19
• IUPAC Name: (3R)-1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-3-carboxamide
• SMILES: CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)C2)cc1Cl
• InChI: InChI=1S/C26H33ClN4O5S/c1-3-36-24-11-10-22(17-23(24)27)37(34,35)31-12-4-5-20(18-31)25(32)28-21-8-6-19(7-9-21)26(33)30-15-13-29(2)14-16-30/h6-11,17,20H,3-5,12-16,18H2,1-2H3,(H,28,32)/t20-/m1/s1
• InChIKey: OPWIXBYXBDUVDQ-HXUWFJFHSA-N
• XLogP: 3.17
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.09
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-3-carboxamide?

The IUPAC name of (3R)-1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-3-carboxamide (CID 99967868) is (3R)-1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-3-carboxamide.

What is the SMILES notation for (3R)-1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-3-carboxamide?

The canonical SMILES for (3R)-1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-3-carboxamide is CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)C2)cc1Cl.

What is the InChIKey of (3R)-1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-3-carboxamide?

The InChIKey is OPWIXBYXBDUVDQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H33ClN4O5S/c1-3-36-24-11-10-22(17-23(24)27)37(34,35)31-12-4-5-20(18-31)25(32)28-21-8-6-19(7-9-21)26(33)30-15-13-29(2)14-16-30/h6-11,17,20H,3-5,12-16,18H2,1-2H3,(H,28,32)/t20-/m1/s1.

What are the key properties of (3R)-1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-3-carboxamide?

(3R)-1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-3-carboxamide has a molecular weight of 549.09 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 99967868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).