N-[(4-fluoro-3-methylphenyl)methyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide

C17H20FN3O3S — CID 16580079

IUPACN-[(4-fluoro-3-methylphenyl)methyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
SMILESCc1cc(CNC(=O)c2cc(S(=O)(=O)N3CCCC3)c[nH]2)ccc1F
InChIInChI=1S/C17H20FN3O3S/c1-12-8-13(4-5-15(12)18)10-20-17(22)16-9-14(11-19-16)25(23,24)21-6-2-3-7-21/h4-5,8-9,11,19H,2-3,6-7,10H2,1H3,(H,20,22)
InChIKeyZIPVFLMGSHQGTP-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.18
Rot. Bonds5

About N-[(4-fluoro-3-methylphenyl)methyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide

N-[(4-fluoro-3-methylphenyl)methyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide (PubChem CID 16580079) has the molecular formula C17H20FN3O3S and a molecular weight of 365.43 g/mol. Its IUPAC name is N-[(4-fluoro-3-methylphenyl)methyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(4-fluoro-3-methylphenyl)methyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
PubChem CID16580079
Molecular FormulaC17H20FN3O3S
Molecular Weight365.43 g/mol
Exact Mass365.12
IUPAC NameN-[(4-fluoro-3-methylphenyl)methyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
SMILESCc1cc(CNC(=O)c2cc(S(=O)(=O)N3CCCC3)c[nH]2)ccc1F
InChIInChI=1S/C17H20FN3O3S/c1-12-8-13(4-5-15(12)18)10-20-17(22)16-9-14(11-19-16)25(23,24)21-6-2-3-7-21/h4-5,8-9,11,19H,2-3,6-7,10H2,1H3,(H,20,22)
InChIKeyZIPVFLMGSHQGTP-UHFFFAOYSA-N
XLogP2.18
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-fluoro-3-methylphenyl)methyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 18129849
N-(2-hydroxyethyl)-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 43392938
N-butyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 18106265
N-(pyridin-4-ylmethyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 51126293
N-[(2,4-dimethylphenyl)methyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 55582668
N-[(3-methoxyphenyl)methyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 18104587
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 18117974
N-[(3-fluoro-4-methylphenyl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 17469505
N-[(3-fluorophenyl)methyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 53281859
N-[(4-fluorophenyl)methyl]-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
CID 53079181
N-[(3-fluorophenyl)methyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 53281764
1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 53079217

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-3-methylphenyl)methyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(4-fluoro-3-methylphenyl)methyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide (CID 16580079) is N-[(4-fluoro-3-methylphenyl)methyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(4-fluoro-3-methylphenyl)methyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(4-fluoro-3-methylphenyl)methyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide is Cc1cc(CNC(=O)c2cc(S(=O)(=O)N3CCCC3)c[nH]2)ccc1F.
What is the InChIKey of N-[(4-fluoro-3-methylphenyl)methyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide?
The InChIKey is ZIPVFLMGSHQGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O3S/c1-12-8-13(4-5-15(12)18)10-20-17(22)16-9-14(11-19-16)25(23,24)21-6-2-3-7-21/h4-5,8-9,11,19H,2-3,6-7,10H2,1H3,(H,20,22).
What are the key properties of N-[(4-fluoro-3-methylphenyl)methyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide?
N-[(4-fluoro-3-methylphenyl)methyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide has a molecular weight of 365.43 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-3-methylphenyl)methyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 16580079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).