(3R)-1-(5-chloro-2-methoxyphenyl)sulfonyl-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]piperidine-3-carboxamide

C24H27ClN4O5S2 — CID 100796037

About (3R)-1-(5-chloro-2-methoxyphenyl)sulfonyl-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]piperidine-3-carboxamide

(3R)-1-(5-chloro-2-methoxyphenyl)sulfonyl-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]piperidine-3-carboxamide (PubChem CID 100796037) has the molecular formula C24H27ClN4O5S2 and a molecular weight of 551.09 g/mol. Its IUPAC name is (3R)-1-(5-chloro-2-methoxyphenyl)sulfonyl-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-1-(5-chloro-2-methoxyphenyl)sulfonyl-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]piperidine-3-carboxamide
• PubChem CID: 100796037
• Molecular Formula: C24H27ClN4O5S2
• Molecular Weight: 551.09 g/mol
• Exact Mass: 550.11
• IUPAC Name: (3R)-1-(5-chloro-2-methoxyphenyl)sulfonyl-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]piperidine-3-carboxamide
• SMILES: CNc1nc(-c2ccc(OC)c(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4cc(Cl)ccc4OC)C3)c2)cs1
• InChI: InChI=1S/C24H27ClN4O5S2/c1-26-24-28-19(14-35-24)15-6-8-20(33-2)18(11-15)27-23(30)16-5-4-10-29(13-16)36(31,32)22-12-17(25)7-9-21(22)34-3/h6-9,11-12,14,16H,4-5,10,13H2,1-3H3,(H,26,28)(H,27,30)/t16-/m1/s1
• InChIKey: NNXWFRNZJORDGE-MRXNPFEDSA-N
• XLogP: 4.56
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.09
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(5-chloro-2-methoxyphenyl)sulfonyl-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]piperidine-3-carboxamide?

The IUPAC name of (3R)-1-(5-chloro-2-methoxyphenyl)sulfonyl-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]piperidine-3-carboxamide (CID 100796037) is (3R)-1-(5-chloro-2-methoxyphenyl)sulfonyl-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]piperidine-3-carboxamide.

What is the SMILES notation for (3R)-1-(5-chloro-2-methoxyphenyl)sulfonyl-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]piperidine-3-carboxamide?

The canonical SMILES for (3R)-1-(5-chloro-2-methoxyphenyl)sulfonyl-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]piperidine-3-carboxamide is CNc1nc(-c2ccc(OC)c(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4cc(Cl)ccc4OC)C3)c2)cs1.

What is the InChIKey of (3R)-1-(5-chloro-2-methoxyphenyl)sulfonyl-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]piperidine-3-carboxamide?

The InChIKey is NNXWFRNZJORDGE-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H27ClN4O5S2/c1-26-24-28-19(14-35-24)15-6-8-20(33-2)18(11-15)27-23(30)16-5-4-10-29(13-16)36(31,32)22-12-17(25)7-9-21(22)34-3/h6-9,11-12,14,16H,4-5,10,13H2,1-3H3,(H,26,28)(H,27,30)/t16-/m1/s1.

What are the key properties of (3R)-1-(5-chloro-2-methoxyphenyl)sulfonyl-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]piperidine-3-carboxamide?

(3R)-1-(5-chloro-2-methoxyphenyl)sulfonyl-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]piperidine-3-carboxamide has a molecular weight of 551.09 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-(5-chloro-2-methoxyphenyl)sulfonyl-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 100796037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).