(3S)-1-(4-bromophenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide

C23H28BrN3O5S2 — CID 94861824

About (3S)-1-(4-bromophenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide

(3S)-1-(4-bromophenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 94861824) has the molecular formula C23H28BrN3O5S2 and a molecular weight of 570.53 g/mol. Its IUPAC name is (3S)-1-(4-bromophenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-(4-bromophenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
• PubChem CID: 94861824
• Molecular Formula: C23H28BrN3O5S2
• Molecular Weight: 570.53 g/mol
• Exact Mass: 569.07
• IUPAC Name: (3S)-1-(4-bromophenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
• SMILES: O=C(NCc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1
• InChI: InChI=1S/C23H28BrN3O5S2/c24-20-7-11-22(12-8-20)34(31,32)27-15-3-4-19(17-27)23(28)25-16-18-5-9-21(10-6-18)33(29,30)26-13-1-2-14-26/h5-12,19H,1-4,13-17H2,(H,25,28)/t19-/m0/s1
• InChIKey: TXPGZXSKBZCJMW-IBGZPJMESA-N
• XLogP: 2.95
• TPSA: 103.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.53
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-bromophenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide?

The IUPAC name of (3S)-1-(4-bromophenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide (CID 94861824) is (3S)-1-(4-bromophenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-1-(4-bromophenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-1-(4-bromophenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide is O=C(NCc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1.

What is the InChIKey of (3S)-1-(4-bromophenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide?

The InChIKey is TXPGZXSKBZCJMW-IBGZPJMESA-N. The full InChI is InChI=1S/C23H28BrN3O5S2/c24-20-7-11-22(12-8-20)34(31,32)27-15-3-4-19(17-27)23(28)25-16-18-5-9-21(10-6-18)33(29,30)26-13-1-2-14-26/h5-12,19H,1-4,13-17H2,(H,25,28)/t19-/m0/s1.

What are the key properties of (3S)-1-(4-bromophenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide?

(3S)-1-(4-bromophenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 570.53 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-(4-bromophenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 94861824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).