N-(4-chloro-2-fluorophenyl)-3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxamide

C19H23ClFN3O3S — CID 53059552

IUPACN-(4-chloro-2-fluorophenyl)-3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxamide
SMILESCc1[nH]c(C(=O)Nc2ccc(Cl)cc2F)c(C)c1S(=O)(=O)N1CCC(C)CC1
InChIInChI=1S/C19H23ClFN3O3S/c1-11-6-8-24(9-7-11)28(26,27)18-12(2)17(22-13(18)3)19(25)23-16-5-4-14(20)10-15(16)21/h4-5,10-11,22H,6-9H2,1-3H3,(H,23,25)
InChIKeyFSIJYDRHVZVNMX-UHFFFAOYSA-N
MW427.93 g/mol
LogP4.10
Rot. Bonds4

About N-(4-chloro-2-fluorophenyl)-3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxamide

N-(4-chloro-2-fluorophenyl)-3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxamide (PubChem CID 53059552) has the molecular formula C19H23ClFN3O3S and a molecular weight of 427.93 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxamide
PubChem CID53059552
Molecular FormulaC19H23ClFN3O3S
Molecular Weight427.93 g/mol
Exact Mass427.11
IUPAC NameN-(4-chloro-2-fluorophenyl)-3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxamide
SMILESCc1[nH]c(C(=O)Nc2ccc(Cl)cc2F)c(C)c1S(=O)(=O)N1CCC(C)CC1
InChIInChI=1S/C19H23ClFN3O3S/c1-11-6-8-24(9-7-11)28(26,27)18-12(2)17(22-13(18)3)19(25)23-16-5-4-14(20)10-15(16)21/h4-5,10-11,22H,6-9H2,1-3H3,(H,23,25)
InChIKeyFSIJYDRHVZVNMX-UHFFFAOYSA-N
XLogP4.10
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.93
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(azepan-1-ylsulfonyl)-N-(4-chloro-2-methylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 53059664
N-(4-fluoro-2-methylphenyl)-3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 53005325
N-(1,3-benzodioxol-5-ylmethyl)-3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxamide
CID 53059518
[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 53059519
4-(azepan-1-ylsulfonyl)-N-(3,5-dimethylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 53059704
4-[[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]methyl]-N-(2-fluoro-4-methylphenyl)benzamide
CID 53139514
N-(2-methoxyphenyl)-3,5-dimethyl-4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 53059485
N-(3-bromophenyl)-3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 53005326
N-(4-fluoro-2-methylphenyl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 26239772
N-(3,5-dichlorophenyl)-4-fluoro-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 4075000
N-(4-chloro-2-fluorophenyl)-3-methylpiperidine-1-carboxamide
CID 17250026
N-(2,4-difluorophenyl)-3-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]propanamide
CID 46345113

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxamide (CID 53059552) is N-(4-chloro-2-fluorophenyl)-3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxamide is Cc1[nH]c(C(=O)Nc2ccc(Cl)cc2F)c(C)c1S(=O)(=O)N1CCC(C)CC1.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxamide?
The InChIKey is FSIJYDRHVZVNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClFN3O3S/c1-11-6-8-24(9-7-11)28(26,27)18-12(2)17(22-13(18)3)19(25)23-16-5-4-14(20)10-15(16)21/h4-5,10-11,22H,6-9H2,1-3H3,(H,23,25).
What are the key properties of N-(4-chloro-2-fluorophenyl)-3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxamide?
N-(4-chloro-2-fluorophenyl)-3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxamide has a molecular weight of 427.93 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 53059552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).