N-[4-(3-fluorophenoxy)phenyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide

C22H22FN3O4S — CID 60538255

IUPACN-[4-(3-fluorophenoxy)phenyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
SMILESCn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccc(Oc2cccc(F)c2)cc1
InChIInChI=1S/C22H22FN3O4S/c1-25-15-20(31(28,29)26-11-2-3-12-26)14-21(25)22(27)24-17-7-9-18(10-8-17)30-19-6-4-5-16(23)13-19/h4-10,13-15H,2-3,11-12H2,1H3,(H,24,27)
InChIKeyBUYUCTFPGIBKEG-UHFFFAOYSA-N
MW443.50 g/mol
LogP3.99
Rot. Bonds6

About N-[4-(3-fluorophenoxy)phenyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide

N-[4-(3-fluorophenoxy)phenyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide (PubChem CID 60538255) has the molecular formula C22H22FN3O4S and a molecular weight of 443.50 g/mol. Its IUPAC name is N-[4-(3-fluorophenoxy)phenyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(3-fluorophenoxy)phenyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
PubChem CID60538255
Molecular FormulaC22H22FN3O4S
Molecular Weight443.50 g/mol
Exact Mass443.13
IUPAC NameN-[4-(3-fluorophenoxy)phenyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
SMILESCn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccc(Oc2cccc(F)c2)cc1
InChIInChI=1S/C22H22FN3O4S/c1-25-15-20(31(28,29)26-11-2-3-12-26)14-21(25)22(27)24-17-7-9-18(10-8-17)30-19-6-4-5-16(23)13-19/h4-10,13-15H,2-3,11-12H2,1H3,(H,24,27)
InChIKeyBUYUCTFPGIBKEG-UHFFFAOYSA-N
XLogP3.99
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chlorophenyl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 17399030
4-(azepan-1-ylsulfonyl)-N-(4-ethylphenyl)-1-methylpyrrole-2-carboxamide
CID 53087324
N-(4-tert-butylphenyl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 27873802
N-(3-acetamidophenyl)-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 46409717
1-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 27896718
1-methyl-N-[3-(propanoylamino)phenyl]-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 55573958
N-[4-(3-fluorophenoxy)phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 55907296
1-methyl-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 55854247
1-methyl-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 55630703
N-[3,5-bis(trifluoromethyl)phenyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 24529336
[4-(thiophene-2-carbonylamino)phenyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
CID 31842656
N-(3,5-dichlorophenyl)-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 55631483

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-fluorophenoxy)phenyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide?
The IUPAC name of N-[4-(3-fluorophenoxy)phenyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide (CID 60538255) is N-[4-(3-fluorophenoxy)phenyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide.
What is the SMILES notation for N-[4-(3-fluorophenoxy)phenyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide?
The canonical SMILES for N-[4-(3-fluorophenoxy)phenyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide is Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccc(Oc2cccc(F)c2)cc1.
What is the InChIKey of N-[4-(3-fluorophenoxy)phenyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide?
The InChIKey is BUYUCTFPGIBKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O4S/c1-25-15-20(31(28,29)26-11-2-3-12-26)14-21(25)22(27)24-17-7-9-18(10-8-17)30-19-6-4-5-16(23)13-19/h4-10,13-15H,2-3,11-12H2,1H3,(H,24,27).
What are the key properties of N-[4-(3-fluorophenoxy)phenyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide?
N-[4-(3-fluorophenoxy)phenyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide has a molecular weight of 443.50 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-fluorophenoxy)phenyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide is sourced from PubChem (CID 60538255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).