4-(3-chloro-4-fluorophenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide

C24H21ClF4N2O3S2 — CID 10007980

About 4-(3-chloro-4-fluorophenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide

4-(3-chloro-4-fluorophenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 10007980) has the molecular formula C24H21ClF4N2O3S2 and a molecular weight of 561.02 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-(3-chloro-4-fluorophenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide
• PubChem CID: 10007980
• Molecular Formula: C24H21ClF4N2O3S2
• Molecular Weight: 561.02 g/mol
• Exact Mass: 560.06
• IUPAC Name: 4-(3-chloro-4-fluorophenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide
• SMILES: CN1CC[C@@H](Oc2cc(NS(=O)(=O)c3ccc(Sc4ccc(F)c(Cl)c4)cc3)ccc2C(F)(F)F)C1
• InChI: InChI=1S/C24H21ClF4N2O3S2/c1-31-11-10-16(14-31)34-23-12-15(2-8-20(23)24(27,28)29)30-36(32,33)19-6-3-17(4-7-19)35-18-5-9-22(26)21(25)13-18/h2-9,12-13,16,30H,10-11,14H2,1H3/t16-/m1/s1
• InChIKey: BPDNTNNMIGHMBD-MRXNPFEDSA-N
• XLogP: 6.53
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.02
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide?

The IUPAC name of 4-(3-chloro-4-fluorophenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide (CID 10007980) is 4-(3-chloro-4-fluorophenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide.

What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide?

The canonical SMILES for 4-(3-chloro-4-fluorophenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide is CN1CC[C@@H](Oc2cc(NS(=O)(=O)c3ccc(Sc4ccc(F)c(Cl)c4)cc3)ccc2C(F)(F)F)C1.

What is the InChIKey of 4-(3-chloro-4-fluorophenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide?

The InChIKey is BPDNTNNMIGHMBD-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H21ClF4N2O3S2/c1-31-11-10-16(14-31)34-23-12-15(2-8-20(23)24(27,28)29)30-36(32,33)19-6-3-17(4-7-19)35-18-5-9-22(26)21(25)13-18/h2-9,12-13,16,30H,10-11,14H2,1H3/t16-/m1/s1.

What are the key properties of 4-(3-chloro-4-fluorophenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide?

4-(3-chloro-4-fluorophenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 561.02 g/mol, XLogP of 6.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chloro-4-fluorophenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 10007980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).