N-[2-chloro-6-(trifluoromethyl)phenyl]-4-(2,2-difluoropyrrolidine-1-carbonyl)-2,5-dimethyl-1H-pyrrole-3-sulfonamide

C18H17ClF5N3O3S — CID 167455929

IUPACN-[2-chloro-6-(trifluoromethyl)phenyl]-4-(2,2-difluoropyrrolidine-1-carbonyl)-2,5-dimethyl-1H-pyrrole-3-sulfonamide
SMILESCc1[nH]c(C)c(S(=O)(=O)Nc2c(Cl)cccc2C(F)(F)F)c1C(=O)N1CCCC1(F)F
InChIInChI=1S/C18H17ClF5N3O3S/c1-9-13(16(28)27-8-4-7-17(27,20)21)15(10(2)25-9)31(29,30)26-14-11(18(22,23)24)5-3-6-12(14)19/h3,5-6,25-26H,4,7-8H2,1-2H3
InChIKeyKAXDBIPKQZXUCW-UHFFFAOYSA-N
MW485.86 g/mol
LogP4.93
Rot. Bonds4

About N-[2-chloro-6-(trifluoromethyl)phenyl]-4-(2,2-difluoropyrrolidine-1-carbonyl)-2,5-dimethyl-1H-pyrrole-3-sulfonamide

N-[2-chloro-6-(trifluoromethyl)phenyl]-4-(2,2-difluoropyrrolidine-1-carbonyl)-2,5-dimethyl-1H-pyrrole-3-sulfonamide (PubChem CID 167455929) has the molecular formula C18H17ClF5N3O3S and a molecular weight of 485.86 g/mol. Its IUPAC name is N-[2-chloro-6-(trifluoromethyl)phenyl]-4-(2,2-difluoropyrrolidine-1-carbonyl)-2,5-dimethyl-1H-pyrrole-3-sulfonamide.

Molecular Properties

Compound NameN-[2-chloro-6-(trifluoromethyl)phenyl]-4-(2,2-difluoropyrrolidine-1-carbonyl)-2,5-dimethyl-1H-pyrrole-3-sulfonamide
PubChem CID167455929
Molecular FormulaC18H17ClF5N3O3S
Molecular Weight485.86 g/mol
Exact Mass485.06
IUPAC NameN-[2-chloro-6-(trifluoromethyl)phenyl]-4-(2,2-difluoropyrrolidine-1-carbonyl)-2,5-dimethyl-1H-pyrrole-3-sulfonamide
SMILESCc1[nH]c(C)c(S(=O)(=O)Nc2c(Cl)cccc2C(F)(F)F)c1C(=O)N1CCCC1(F)F
InChIInChI=1S/C18H17ClF5N3O3S/c1-9-13(16(28)27-8-4-7-17(27,20)21)15(10(2)25-9)31(29,30)26-14-11(18(22,23)24)5-3-6-12(14)19/h3,5-6,25-26H,4,7-8H2,1-2H3
InChIKeyKAXDBIPKQZXUCW-UHFFFAOYSA-N
XLogP4.93
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.86
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2,5-dimethyl-4-(pyrrolidine-1-carbonyl)-N-[2-(trifluoromethyl)phenyl]-1H-pyrrole-3-sulfonamide
CID 20945037
N-(2-fluorophenyl)-2,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrole-3-sulfonamide
CID 20945185
N-(2,3-dimethylphenyl)-2,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrole-3-sulfonamide
CID 20945178
N-(5-chloro-2-methylphenyl)-2,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrole-3-sulfonamide
CID 20945171
1,2,5-trimethyl-4-(pyrrolidine-1-carbonyl)-N-[2-(trifluoromethyl)phenyl]pyrrole-3-sulfonamide
CID 20945277
1-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpyrrolidine
CID 71874703
N-(2-ethoxyphenyl)-2,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrole-3-sulfonamide
CID 20945241
N-(3-fluoro-4-methylphenyl)-2,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrole-3-sulfonamide
CID 20945238
N-(4-cyanophenyl)-2,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide
CID 46339455
N-(4-methoxyphenyl)-2,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrole-3-sulfonamide
CID 20945163
ethyl 4-[(2-chlorophenyl)sulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 20923398
4-chloro-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 39837850

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-6-(trifluoromethyl)phenyl]-4-(2,2-difluoropyrrolidine-1-carbonyl)-2,5-dimethyl-1H-pyrrole-3-sulfonamide?
The IUPAC name of N-[2-chloro-6-(trifluoromethyl)phenyl]-4-(2,2-difluoropyrrolidine-1-carbonyl)-2,5-dimethyl-1H-pyrrole-3-sulfonamide (CID 167455929) is N-[2-chloro-6-(trifluoromethyl)phenyl]-4-(2,2-difluoropyrrolidine-1-carbonyl)-2,5-dimethyl-1H-pyrrole-3-sulfonamide.
What is the SMILES notation for N-[2-chloro-6-(trifluoromethyl)phenyl]-4-(2,2-difluoropyrrolidine-1-carbonyl)-2,5-dimethyl-1H-pyrrole-3-sulfonamide?
The canonical SMILES for N-[2-chloro-6-(trifluoromethyl)phenyl]-4-(2,2-difluoropyrrolidine-1-carbonyl)-2,5-dimethyl-1H-pyrrole-3-sulfonamide is Cc1[nH]c(C)c(S(=O)(=O)Nc2c(Cl)cccc2C(F)(F)F)c1C(=O)N1CCCC1(F)F.
What is the InChIKey of N-[2-chloro-6-(trifluoromethyl)phenyl]-4-(2,2-difluoropyrrolidine-1-carbonyl)-2,5-dimethyl-1H-pyrrole-3-sulfonamide?
The InChIKey is KAXDBIPKQZXUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF5N3O3S/c1-9-13(16(28)27-8-4-7-17(27,20)21)15(10(2)25-9)31(29,30)26-14-11(18(22,23)24)5-3-6-12(14)19/h3,5-6,25-26H,4,7-8H2,1-2H3.
What are the key properties of N-[2-chloro-6-(trifluoromethyl)phenyl]-4-(2,2-difluoropyrrolidine-1-carbonyl)-2,5-dimethyl-1H-pyrrole-3-sulfonamide?
N-[2-chloro-6-(trifluoromethyl)phenyl]-4-(2,2-difluoropyrrolidine-1-carbonyl)-2,5-dimethyl-1H-pyrrole-3-sulfonamide has a molecular weight of 485.86 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-6-(trifluoromethyl)phenyl]-4-(2,2-difluoropyrrolidine-1-carbonyl)-2,5-dimethyl-1H-pyrrole-3-sulfonamide is sourced from PubChem (CID 167455929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).