4-amino-N-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-3-(trifluoromethylsulfonyl)benzenesulfonamide

C38H38ClF4N5O6S3 — CID 138627223

About 4-amino-N-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-3-(trifluoromethylsulfonyl)benzenesulfonamide

4-amino-N-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-3-(trifluoromethylsulfonyl)benzenesulfonamide (PubChem CID 138627223) has the molecular formula C38H38ClF4N5O6S3 and a molecular weight of 868.40 g/mol. Its IUPAC name is 4-amino-N-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-3-(trifluoromethylsulfonyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-amino-N-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-3-(trifluoromethylsulfonyl)benzenesulfonamide
• PubChem CID: 138627223
• Molecular Formula: C38H38ClF4N5O6S3
• Molecular Weight: 868.40 g/mol
• Exact Mass: 867.16
• IUPAC Name: 4-amino-N-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-3-(trifluoromethylsulfonyl)benzenesulfonamide
• SMILES: Cc1c(S(C)(=O)=O)c(-c2cc(F)cc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C(C)C
• InChI: InChI=1S/C38H38ClF4N5O6S3/c1-23(2)48-24(3)37(55(4,49)50)35(36(48)25-5-7-27(39)8-6-25)26-19-28(40)21-31(20-26)47-17-15-46(16-18-47)30-11-9-29(10-12-30)45-57(53,54)32-13-14-33(44)34(22-32)56(51,52)38(41,42)43/h5-14,19-23,45H,15-18,44H2,1-4H3
• InChIKey: YEDZGINFBGQFJV-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 151.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.40
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-3-(trifluoromethylsulfonyl)benzenesulfonamide?

The IUPAC name of 4-amino-N-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-3-(trifluoromethylsulfonyl)benzenesulfonamide (CID 138627223) is 4-amino-N-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-3-(trifluoromethylsulfonyl)benzenesulfonamide.

What is the SMILES notation for 4-amino-N-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-3-(trifluoromethylsulfonyl)benzenesulfonamide?

The canonical SMILES for 4-amino-N-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-3-(trifluoromethylsulfonyl)benzenesulfonamide is Cc1c(S(C)(=O)=O)c(-c2cc(F)cc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C(C)C.

What is the InChIKey of 4-amino-N-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-3-(trifluoromethylsulfonyl)benzenesulfonamide?

The InChIKey is YEDZGINFBGQFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38ClF4N5O6S3/c1-23(2)48-24(3)37(55(4,49)50)35(36(48)25-5-7-27(39)8-6-25)26-19-28(40)21-31(20-26)47-17-15-46(16-18-47)30-11-9-29(10-12-30)45-57(53,54)32-13-14-33(44)34(22-32)56(51,52)38(41,42)43/h5-14,19-23,45H,15-18,44H2,1-4H3.

What are the key properties of 4-amino-N-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-3-(trifluoromethylsulfonyl)benzenesulfonamide?

4-amino-N-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-3-(trifluoromethylsulfonyl)benzenesulfonamide has a molecular weight of 868.40 g/mol, XLogP of 7.91, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-3-(trifluoromethylsulfonyl)benzenesulfonamide is sourced from PubChem (CID 138627223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).