N-[4-[4-[3-[5-chloro-4-(4-chlorophenyl)-2-formyl-1-methylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(1S)-3-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylpropyl]amino]-5-(trifluoromethylsulfonyl)cyclohexa-1,5-diene-1-sulfinamide

C49H51Cl2F3N6O5S3 — CID 138494053

About N-[4-[4-[3-[5-chloro-4-(4-chlorophenyl)-2-formyl-1-methylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(1S)-3-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylpropyl]amino]-5-(trifluoromethylsulfonyl)cyclohexa-1,5-diene-1-sulfinamide

N-[4-[4-[3-[5-chloro-4-(4-chlorophenyl)-2-formyl-1-methylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(1S)-3-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylpropyl]amino]-5-(trifluoromethylsulfonyl)cyclohexa-1,5-diene-1-sulfinamide (PubChem CID 138494053) has the molecular formula C49H51Cl2F3N6O5S3 and a molecular weight of 1028.08 g/mol. Its IUPAC name is N-[4-[4-[3-[5-chloro-4-(4-chlorophenyl)-2-formyl-1-methylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(1S)-3-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylpropyl]amino]-5-(trifluoromethylsulfonyl)cyclohexa-1,5-diene-1-sulfinamide.

Molecular Properties

• Compound Name: N-[4-[4-[3-[5-chloro-4-(4-chlorophenyl)-2-formyl-1-methylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(1S)-3-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylpropyl]amino]-5-(trifluoromethylsulfonyl)cyclohexa-1,5-diene-1-sulfinamide
• PubChem CID: 138494053
• Molecular Formula: C49H51Cl2F3N6O5S3
• Molecular Weight: 1028.08 g/mol
• Exact Mass: 1026.24
• IUPAC Name: N-[4-[4-[3-[5-chloro-4-(4-chlorophenyl)-2-formyl-1-methylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(1S)-3-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylpropyl]amino]-5-(trifluoromethylsulfonyl)cyclohexa-1,5-diene-1-sulfinamide
• SMILES: Cn1c(Cl)c(-c2ccc(Cl)cc2)c(-c2cccc(N3CCN(c4ccc(NS(=O)C5=CCC(N[C@H](CCN6CCC(O)CC6)Sc6ccccc6)C(S(=O)(=O)C(F)(F)F)=C5)cc4)CC3)c2)c1C=O
• InChI: InChI=1S/C49H51Cl2F3N6O5S3/c1-57-43(32-61)46(47(48(57)51)33-10-12-35(50)13-11-33)34-6-5-7-38(30-34)60-28-26-59(27-29-60)37-16-14-36(15-17-37)56-67(63)41-18-19-42(44(31-41)68(64,65)49(52,53)54)55-45(66-40-8-3-2-4-9-40)22-25-58-23-20-39(62)21-24-58/h2-18,30-32,39,42,45,55-56,62H,19-29H2,1H3/t42?,45-,67?/m0/s1
• InChIKey: RSIQOLSNHGVWRN-FNHOUBBCSA-N
• XLogP: 9.91
• TPSA: 127.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1028.08
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[3-[5-chloro-4-(4-chlorophenyl)-2-formyl-1-methylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(1S)-3-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylpropyl]amino]-5-(trifluoromethylsulfonyl)cyclohexa-1,5-diene-1-sulfinamide?

The IUPAC name of N-[4-[4-[3-[5-chloro-4-(4-chlorophenyl)-2-formyl-1-methylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(1S)-3-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylpropyl]amino]-5-(trifluoromethylsulfonyl)cyclohexa-1,5-diene-1-sulfinamide (CID 138494053) is N-[4-[4-[3-[5-chloro-4-(4-chlorophenyl)-2-formyl-1-methylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(1S)-3-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylpropyl]amino]-5-(trifluoromethylsulfonyl)cyclohexa-1,5-diene-1-sulfinamide.

What is the SMILES notation for N-[4-[4-[3-[5-chloro-4-(4-chlorophenyl)-2-formyl-1-methylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(1S)-3-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylpropyl]amino]-5-(trifluoromethylsulfonyl)cyclohexa-1,5-diene-1-sulfinamide?

The canonical SMILES for N-[4-[4-[3-[5-chloro-4-(4-chlorophenyl)-2-formyl-1-methylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(1S)-3-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylpropyl]amino]-5-(trifluoromethylsulfonyl)cyclohexa-1,5-diene-1-sulfinamide is Cn1c(Cl)c(-c2ccc(Cl)cc2)c(-c2cccc(N3CCN(c4ccc(NS(=O)C5=CCC(N[C@H](CCN6CCC(O)CC6)Sc6ccccc6)C(S(=O)(=O)C(F)(F)F)=C5)cc4)CC3)c2)c1C=O.

What is the InChIKey of N-[4-[4-[3-[5-chloro-4-(4-chlorophenyl)-2-formyl-1-methylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(1S)-3-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylpropyl]amino]-5-(trifluoromethylsulfonyl)cyclohexa-1,5-diene-1-sulfinamide?

The InChIKey is RSIQOLSNHGVWRN-FNHOUBBCSA-N. The full InChI is InChI=1S/C49H51Cl2F3N6O5S3/c1-57-43(32-61)46(47(48(57)51)33-10-12-35(50)13-11-33)34-6-5-7-38(30-34)60-28-26-59(27-29-60)37-16-14-36(15-17-37)56-67(63)41-18-19-42(44(31-41)68(64,65)49(52,53)54)55-45(66-40-8-3-2-4-9-40)22-25-58-23-20-39(62)21-24-58/h2-18,30-32,39,42,45,55-56,62H,19-29H2,1H3/t42?,45-,67?/m0/s1.

What are the key properties of N-[4-[4-[3-[5-chloro-4-(4-chlorophenyl)-2-formyl-1-methylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(1S)-3-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylpropyl]amino]-5-(trifluoromethylsulfonyl)cyclohexa-1,5-diene-1-sulfinamide?

N-[4-[4-[3-[5-chloro-4-(4-chlorophenyl)-2-formyl-1-methylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(1S)-3-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylpropyl]amino]-5-(trifluoromethylsulfonyl)cyclohexa-1,5-diene-1-sulfinamide has a molecular weight of 1028.08 g/mol, XLogP of 9.91, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[3-[5-chloro-4-(4-chlorophenyl)-2-formyl-1-methylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(1S)-3-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylpropyl]amino]-5-(trifluoromethylsulfonyl)cyclohexa-1,5-diene-1-sulfinamide is sourced from PubChem (CID 138494053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).