1-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-(piperidin-4-ylmethyl)urea

C27H37ClN6O4S — CID 21060081

About 1-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-(piperidin-4-ylmethyl)urea

1-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-(piperidin-4-ylmethyl)urea (PubChem CID 21060081) has the molecular formula C27H37ClN6O4S and a molecular weight of 577.15 g/mol. Its IUPAC name is 1-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-(piperidin-4-ylmethyl)urea.

Molecular Properties

• Compound Name: 1-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-(piperidin-4-ylmethyl)urea
• PubChem CID: 21060081
• Molecular Formula: C27H37ClN6O4S
• Molecular Weight: 577.15 g/mol
• Exact Mass: 576.23
• IUPAC Name: 1-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-(piperidin-4-ylmethyl)urea
• SMILES: CS(=O)(=O)Nc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)NCC2CCNCC2)CC1
• InChI: InChI=1S/C27H37ClN6O4S/c1-39(37,38)32-23-4-2-3-5-25(23)33-14-16-34(17-15-33)26(35)24(18-20-6-8-22(28)9-7-20)31-27(36)30-19-21-10-12-29-13-11-21/h2-9,21,24,29,32H,10-19H2,1H3,(H2,30,31,36)/t24-/m1/s1
• InChIKey: JKNRYJFYWFLKRX-XMMPIXPASA-N
• XLogP: 2.27
• TPSA: 122.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.15
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-(piperidin-4-ylmethyl)urea?

The IUPAC name of 1-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-(piperidin-4-ylmethyl)urea (CID 21060081) is 1-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-(piperidin-4-ylmethyl)urea.

What is the SMILES notation for 1-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-(piperidin-4-ylmethyl)urea?

The canonical SMILES for 1-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-(piperidin-4-ylmethyl)urea is CS(=O)(=O)Nc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)NCC2CCNCC2)CC1.

What is the InChIKey of 1-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-(piperidin-4-ylmethyl)urea?

The InChIKey is JKNRYJFYWFLKRX-XMMPIXPASA-N. The full InChI is InChI=1S/C27H37ClN6O4S/c1-39(37,38)32-23-4-2-3-5-25(23)33-14-16-34(17-15-33)26(35)24(18-20-6-8-22(28)9-7-20)31-27(36)30-19-21-10-12-29-13-11-21/h2-9,21,24,29,32H,10-19H2,1H3,(H2,30,31,36)/t24-/m1/s1.

What are the key properties of 1-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-(piperidin-4-ylmethyl)urea?

1-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-(piperidin-4-ylmethyl)urea has a molecular weight of 577.15 g/mol, XLogP of 2.27, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-(piperidin-4-ylmethyl)urea is sourced from PubChem (CID 21060081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).