5-(4-chlorophenyl)-4-[3-[4-[4-[(4-fluoro-3-methylphenyl)sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-N-methylsulfonyl-1-propan-2-ylpyrrole-3-carboxamide

C39H41ClFN5O5S2 — CID 90287019

About 5-(4-chlorophenyl)-4-[3-[4-[4-[(4-fluoro-3-methylphenyl)sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-N-methylsulfonyl-1-propan-2-ylpyrrole-3-carboxamide

5-(4-chlorophenyl)-4-[3-[4-[4-[(4-fluoro-3-methylphenyl)sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-N-methylsulfonyl-1-propan-2-ylpyrrole-3-carboxamide (PubChem CID 90287019) has the molecular formula C39H41ClFN5O5S2 and a molecular weight of 778.37 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-[3-[4-[4-[(4-fluoro-3-methylphenyl)sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-N-methylsulfonyl-1-propan-2-ylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-4-[3-[4-[4-[(4-fluoro-3-methylphenyl)sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-N-methylsulfonyl-1-propan-2-ylpyrrole-3-carboxamide
• PubChem CID: 90287019
• Molecular Formula: C39H41ClFN5O5S2
• Molecular Weight: 778.37 g/mol
• Exact Mass: 777.22
• IUPAC Name: 5-(4-chlorophenyl)-4-[3-[4-[4-[(4-fluoro-3-methylphenyl)sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-N-methylsulfonyl-1-propan-2-ylpyrrole-3-carboxamide
• SMILES: Cc1cc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(C(=O)NS(C)(=O)=O)c(C)n(C(C)C)c5-c5ccc(Cl)cc5)c4)CC3)cc2)ccc1F
• InChI: InChI=1S/C39H41ClFN5O5S2/c1-25(2)46-27(4)36(39(47)43-52(5,48)49)37(38(46)28-9-11-30(40)12-10-28)29-7-6-8-33(24-29)45-21-19-44(20-22-45)32-15-13-31(14-16-32)42-53(50,51)34-17-18-35(41)26(3)23-34/h6-18,23-25,42H,19-22H2,1-5H3,(H,43,47)
• InChIKey: NXZJZHMEECQJQE-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 120.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.37
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-[3-[4-[4-[(4-fluoro-3-methylphenyl)sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-N-methylsulfonyl-1-propan-2-ylpyrrole-3-carboxamide?

The IUPAC name of 5-(4-chlorophenyl)-4-[3-[4-[4-[(4-fluoro-3-methylphenyl)sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-N-methylsulfonyl-1-propan-2-ylpyrrole-3-carboxamide (CID 90287019) is 5-(4-chlorophenyl)-4-[3-[4-[4-[(4-fluoro-3-methylphenyl)sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-N-methylsulfonyl-1-propan-2-ylpyrrole-3-carboxamide.

What is the SMILES notation for 5-(4-chlorophenyl)-4-[3-[4-[4-[(4-fluoro-3-methylphenyl)sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-N-methylsulfonyl-1-propan-2-ylpyrrole-3-carboxamide?

The canonical SMILES for 5-(4-chlorophenyl)-4-[3-[4-[4-[(4-fluoro-3-methylphenyl)sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-N-methylsulfonyl-1-propan-2-ylpyrrole-3-carboxamide is Cc1cc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(C(=O)NS(C)(=O)=O)c(C)n(C(C)C)c5-c5ccc(Cl)cc5)c4)CC3)cc2)ccc1F.

What is the InChIKey of 5-(4-chlorophenyl)-4-[3-[4-[4-[(4-fluoro-3-methylphenyl)sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-N-methylsulfonyl-1-propan-2-ylpyrrole-3-carboxamide?

The InChIKey is NXZJZHMEECQJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41ClFN5O5S2/c1-25(2)46-27(4)36(39(47)43-52(5,48)49)37(38(46)28-9-11-30(40)12-10-28)29-7-6-8-33(24-29)45-21-19-44(20-22-45)32-15-13-31(14-16-32)42-53(50,51)34-17-18-35(41)26(3)23-34/h6-18,23-25,42H,19-22H2,1-5H3,(H,43,47).

What are the key properties of 5-(4-chlorophenyl)-4-[3-[4-[4-[(4-fluoro-3-methylphenyl)sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-N-methylsulfonyl-1-propan-2-ylpyrrole-3-carboxamide?

5-(4-chlorophenyl)-4-[3-[4-[4-[(4-fluoro-3-methylphenyl)sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-N-methylsulfonyl-1-propan-2-ylpyrrole-3-carboxamide has a molecular weight of 778.37 g/mol, XLogP of 7.63, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-4-[3-[4-[4-[(4-fluoro-3-methylphenyl)sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-N-methylsulfonyl-1-propan-2-ylpyrrole-3-carboxamide is sourced from PubChem (CID 90287019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).