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

C24H20Cl3F3N2O3S2 — CID 10008900

IUPAC2-chloro-4-(3,4-dichlorophenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCN1CC[C@@H](Oc2cc(NS(=O)(=O)c3ccc(Sc4ccc(Cl)c(Cl)c4)cc3Cl)ccc2C(F)(F)F)C1
InChIInChI=1S/C24H20Cl3F3N2O3S2/c1-32-9-8-15(13-32)35-22-10-14(2-5-18(22)24(28,29)30)31-37(33,34)23-7-4-17(12-21(23)27)36-16-3-6-19(25)20(26)11-16/h2-7,10-12,15,31H,8-9,13H2,1H3/t15-/m1/s1
InChIKeyHQMKLRLPVQDBRF-OAHLLOKOSA-N
MW611.92 g/mol
LogP7.70
Rot. Bonds7

About 2-chloro-4-(3,4-dichlorophenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide

2-chloro-4-(3,4-dichlorophenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 10008900) has the molecular formula C24H20Cl3F3N2O3S2 and a molecular weight of 611.92 g/mol. Its IUPAC name is 2-chloro-4-(3,4-dichlorophenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-(3,4-dichlorophenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID10008900
Molecular FormulaC24H20Cl3F3N2O3S2
Molecular Weight611.92 g/mol
Exact Mass609.99
IUPAC Name2-chloro-4-(3,4-dichlorophenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCN1CC[C@@H](Oc2cc(NS(=O)(=O)c3ccc(Sc4ccc(Cl)c(Cl)c4)cc3Cl)ccc2C(F)(F)F)C1
InChIInChI=1S/C24H20Cl3F3N2O3S2/c1-32-9-8-15(13-32)35-22-10-14(2-5-18(22)24(28,29)30)31-37(33,34)23-7-4-17(12-21(23)27)36-16-3-6-19(25)20(26)11-16/h2-7,10-12,15,31H,8-9,13H2,1H3/t15-/m1/s1
InChIKeyHQMKLRLPVQDBRF-OAHLLOKOSA-N
XLogP7.70
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.92
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-4-(3,4-dimethoxyphenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 10348629
4-(3-chloro-4-fluorophenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 10007980
N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide
CID 85117320
N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,5-dimethoxy-2-(trifluoromethyl)benzenesulfonamide
CID 10141465
4-(3-methoxyphenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 10052965
2,5-difluoro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 67556030
4,5-dimethoxy-2-methyl-N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 21023910
5-chloro-N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 85089578
4-bromo-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
CID 142896224
N-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide
CID 10116281
1-methyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]imidazole-4-sulfonamide
CID 67557643
N-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-5-pyridin-2-ylthiophene-2-sulfonamide
CID 10184527

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3,4-dichlorophenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of 2-chloro-4-(3,4-dichlorophenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide (CID 10008900) is 2-chloro-4-(3,4-dichlorophenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-4-(3,4-dichlorophenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-4-(3,4-dichlorophenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide is CN1CC[C@@H](Oc2cc(NS(=O)(=O)c3ccc(Sc4ccc(Cl)c(Cl)c4)cc3Cl)ccc2C(F)(F)F)C1.
What is the InChIKey of 2-chloro-4-(3,4-dichlorophenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is HQMKLRLPVQDBRF-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H20Cl3F3N2O3S2/c1-32-9-8-15(13-32)35-22-10-14(2-5-18(22)24(28,29)30)31-37(33,34)23-7-4-17(12-21(23)27)36-16-3-6-19(25)20(26)11-16/h2-7,10-12,15,31H,8-9,13H2,1H3/t15-/m1/s1.
What are the key properties of 2-chloro-4-(3,4-dichlorophenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide?
2-chloro-4-(3,4-dichlorophenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 611.92 g/mol, XLogP of 7.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3,4-dichlorophenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 10008900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).