N-(4-fluoro-2-methylphenyl)-3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide

C18H22FN3O3S — CID 53005325

IUPACN-(4-fluoro-2-methylphenyl)-3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
SMILESCc1cc(F)ccc1NC(=O)c1[nH]c(C)c(S(=O)(=O)N2CCCC2)c1C
InChIInChI=1S/C18H22FN3O3S/c1-11-10-14(19)6-7-15(11)21-18(23)16-12(2)17(13(3)20-16)26(24,25)22-8-4-5-9-22/h6-7,10,20H,4-5,8-9H2,1-3H3,(H,21,23)
InChIKeyHMHMSBVARPDCRB-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.12
Rot. Bonds4

About N-(4-fluoro-2-methylphenyl)-3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide

N-(4-fluoro-2-methylphenyl)-3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide (PubChem CID 53005325) has the molecular formula C18H22FN3O3S and a molecular weight of 379.46 g/mol. Its IUPAC name is N-(4-fluoro-2-methylphenyl)-3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(4-fluoro-2-methylphenyl)-3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
PubChem CID53005325
Molecular FormulaC18H22FN3O3S
Molecular Weight379.46 g/mol
Exact Mass379.14
IUPAC NameN-(4-fluoro-2-methylphenyl)-3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
SMILESCc1cc(F)ccc1NC(=O)c1[nH]c(C)c(S(=O)(=O)N2CCCC2)c1C
InChIInChI=1S/C18H22FN3O3S/c1-11-10-14(19)6-7-15(11)21-18(23)16-12(2)17(13(3)20-16)26(24,25)22-8-4-5-9-22/h6-7,10,20H,4-5,8-9H2,1-3H3,(H,21,23)
InChIKeyHMHMSBVARPDCRB-UHFFFAOYSA-N
XLogP3.12
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.12
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-(2-methoxyphenyl)-3,5-dimethyl-4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 53059485
4-(azepan-1-ylsulfonyl)-N-(3,5-dimethylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 53059704
N-(3-bromophenyl)-3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 53005326
N-(4-chloro-2-fluorophenyl)-3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxamide
CID 53059552
3,5-dimethyl-N-(4-propan-2-ylphenyl)-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 53059438
N-(4-fluoro-2-methylphenyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 26239904
N-(4-fluoro-2-methylphenyl)-1,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 53068913
3,5-dimethyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 53059455
N-(3-methoxyphenyl)-3,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 53059573
N-(4-ethylphenyl)-3,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 53059589
N-(4-fluoro-2-methylphenyl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 26239772

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-2-methylphenyl)-3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-(4-fluoro-2-methylphenyl)-3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide (CID 53005325) is N-(4-fluoro-2-methylphenyl)-3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-(4-fluoro-2-methylphenyl)-3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-(4-fluoro-2-methylphenyl)-3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide is Cc1cc(F)ccc1NC(=O)c1[nH]c(C)c(S(=O)(=O)N2CCCC2)c1C.
What is the InChIKey of N-(4-fluoro-2-methylphenyl)-3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide?
The InChIKey is HMHMSBVARPDCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O3S/c1-11-10-14(19)6-7-15(11)21-18(23)16-12(2)17(13(3)20-16)26(24,25)22-8-4-5-9-22/h6-7,10,20H,4-5,8-9H2,1-3H3,(H,21,23).
What are the key properties of N-(4-fluoro-2-methylphenyl)-3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide?
N-(4-fluoro-2-methylphenyl)-3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide has a molecular weight of 379.46 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-2-methylphenyl)-3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 53005325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).