N-(2-chloro-4-fluorophenyl)-2,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide

C17H19ClFN3O3S — CID 20945133

IUPACN-(2-chloro-4-fluorophenyl)-2,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide
SMILESCc1[nH]c(C)c(S(=O)(=O)Nc2ccc(F)cc2Cl)c1C(=O)N1CCCC1
InChIInChI=1S/C17H19ClFN3O3S/c1-10-15(17(23)22-7-3-4-8-22)16(11(2)20-10)26(24,25)21-14-6-5-12(19)9-13(14)18/h5-6,9,20-21H,3-4,7-8H2,1-2H3
InChIKeyMNKRSJUEORSVOR-UHFFFAOYSA-N
MW399.88 g/mol
LogP3.46
Rot. Bonds4

About N-(2-chloro-4-fluorophenyl)-2,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide

N-(2-chloro-4-fluorophenyl)-2,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide (PubChem CID 20945133) has the molecular formula C17H19ClFN3O3S and a molecular weight of 399.88 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-2,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-2,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide
PubChem CID20945133
Molecular FormulaC17H19ClFN3O3S
Molecular Weight399.88 g/mol
Exact Mass399.08
IUPAC NameN-(2-chloro-4-fluorophenyl)-2,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide
SMILESCc1[nH]c(C)c(S(=O)(=O)Nc2ccc(F)cc2Cl)c1C(=O)N1CCCC1
InChIInChI=1S/C17H19ClFN3O3S/c1-10-15(17(23)22-7-3-4-8-22)16(11(2)20-10)26(24,25)21-14-6-5-12(19)9-13(14)18/h5-6,9,20-21H,3-4,7-8H2,1-2H3
InChIKeyMNKRSJUEORSVOR-UHFFFAOYSA-N
XLogP3.46
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-2,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-2,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide (CID 20945133) is N-(2-chloro-4-fluorophenyl)-2,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-2,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-2,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide is Cc1[nH]c(C)c(S(=O)(=O)Nc2ccc(F)cc2Cl)c1C(=O)N1CCCC1.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-2,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide?
The InChIKey is MNKRSJUEORSVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN3O3S/c1-10-15(17(23)22-7-3-4-8-22)16(11(2)20-10)26(24,25)21-14-6-5-12(19)9-13(14)18/h5-6,9,20-21H,3-4,7-8H2,1-2H3.
What are the key properties of N-(2-chloro-4-fluorophenyl)-2,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide?
N-(2-chloro-4-fluorophenyl)-2,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide has a molecular weight of 399.88 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-2,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide is sourced from PubChem (CID 20945133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).