1-[1-(2-chloro-4-fluorophenyl)-5-methyl-4-[(4-methylsulfonylanilino)methyl]pyrrol-2-yl]propan-2-ol

C22H24ClFN2O3S — CID 91199704

IUPAC1-[1-(2-chloro-4-fluorophenyl)-5-methyl-4-[(4-methylsulfonylanilino)methyl]pyrrol-2-yl]propan-2-ol
SMILESCc1c(CNc2ccc(S(C)(=O)=O)cc2)cc(CC(C)O)n1-c1ccc(F)cc1Cl
InChIInChI=1S/C22H24ClFN2O3S/c1-14(27)10-19-11-16(13-25-18-5-7-20(8-6-18)30(3,28)29)15(2)26(19)22-9-4-17(24)12-21(22)23/h4-9,11-12,14,25,27H,10,13H2,1-3H3
InChIKeyICSBQKOSQJWLEV-UHFFFAOYSA-N
MW450.96 g/mol
LogP4.52
Rot. Bonds7

About 1-[1-(2-chloro-4-fluorophenyl)-5-methyl-4-[(4-methylsulfonylanilino)methyl]pyrrol-2-yl]propan-2-ol

1-[1-(2-chloro-4-fluorophenyl)-5-methyl-4-[(4-methylsulfonylanilino)methyl]pyrrol-2-yl]propan-2-ol (PubChem CID 91199704) has the molecular formula C22H24ClFN2O3S and a molecular weight of 450.96 g/mol. Its IUPAC name is 1-[1-(2-chloro-4-fluorophenyl)-5-methyl-4-[(4-methylsulfonylanilino)methyl]pyrrol-2-yl]propan-2-ol.

Molecular Properties

Compound Name1-[1-(2-chloro-4-fluorophenyl)-5-methyl-4-[(4-methylsulfonylanilino)methyl]pyrrol-2-yl]propan-2-ol
PubChem CID91199704
Molecular FormulaC22H24ClFN2O3S
Molecular Weight450.96 g/mol
Exact Mass450.12
IUPAC Name1-[1-(2-chloro-4-fluorophenyl)-5-methyl-4-[(4-methylsulfonylanilino)methyl]pyrrol-2-yl]propan-2-ol
SMILESCc1c(CNc2ccc(S(C)(=O)=O)cc2)cc(CC(C)O)n1-c1ccc(F)cc1Cl
InChIInChI=1S/C22H24ClFN2O3S/c1-14(27)10-19-11-16(13-25-18-5-7-20(8-6-18)30(3,28)29)15(2)26(19)22-9-4-17(24)12-21(22)23/h4-9,11-12,14,25,27H,10,13H2,1-3H3
InChIKeyICSBQKOSQJWLEV-UHFFFAOYSA-N
XLogP4.52
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.96
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

1-[2-(difluoromethyl)-4-fluorophenyl]-5-(2-hydroxypropyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 75109699
1-(2-chloro-4-fluorophenyl)-5-(2-fluoroethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 58482993
N-(3-chloro-4-methylsulfonylphenyl)-1-(4-fluoro-2-methylphenyl)-5-[(2S)-2-hydroxypropyl]-2-methylpyrrole-3-carboxamide
CID 58483026
N-(3-chloro-4-methylsulfonylphenyl)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methylpyrrole-3-carboxamide
CID 58483035
1-[2-(difluoromethoxy)-4-fluorophenyl]-5-(2-hydroxypropyl)-2-methyl-N-(3-methyl-4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 75109698
1-(2-chloro-4-fluorophenyl)-4-(4-methylsulfonylphenyl)piperazine
CID 133451832
1-[4-chloro-2-(trifluoromethyl)phenyl]-5-(2-fluoropropyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 75109750
4-methyl-2-[(4-methylsulfonylanilino)methyl]phenol
CID 63323424
N-[(2-chloro-4-fluorophenyl)methyl]-4-propan-2-yloxyaniline
CID 28969852
N-[(2-bromo-5-chlorophenyl)methyl]-4-methylsulfonylaniline
CID 66160835
4-[(4-fluoro-2-methylphenyl)methylamino]benzenesulfonamide
CID 62124000
5-(2-chloro-4-fluorophenyl)-1-[(2R,3S)-3-hydroxybutan-2-yl]-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 45380876

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chloro-4-fluorophenyl)-5-methyl-4-[(4-methylsulfonylanilino)methyl]pyrrol-2-yl]propan-2-ol?
The IUPAC name of 1-[1-(2-chloro-4-fluorophenyl)-5-methyl-4-[(4-methylsulfonylanilino)methyl]pyrrol-2-yl]propan-2-ol (CID 91199704) is 1-[1-(2-chloro-4-fluorophenyl)-5-methyl-4-[(4-methylsulfonylanilino)methyl]pyrrol-2-yl]propan-2-ol.
What is the SMILES notation for 1-[1-(2-chloro-4-fluorophenyl)-5-methyl-4-[(4-methylsulfonylanilino)methyl]pyrrol-2-yl]propan-2-ol?
The canonical SMILES for 1-[1-(2-chloro-4-fluorophenyl)-5-methyl-4-[(4-methylsulfonylanilino)methyl]pyrrol-2-yl]propan-2-ol is Cc1c(CNc2ccc(S(C)(=O)=O)cc2)cc(CC(C)O)n1-c1ccc(F)cc1Cl.
What is the InChIKey of 1-[1-(2-chloro-4-fluorophenyl)-5-methyl-4-[(4-methylsulfonylanilino)methyl]pyrrol-2-yl]propan-2-ol?
The InChIKey is ICSBQKOSQJWLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN2O3S/c1-14(27)10-19-11-16(13-25-18-5-7-20(8-6-18)30(3,28)29)15(2)26(19)22-9-4-17(24)12-21(22)23/h4-9,11-12,14,25,27H,10,13H2,1-3H3.
What are the key properties of 1-[1-(2-chloro-4-fluorophenyl)-5-methyl-4-[(4-methylsulfonylanilino)methyl]pyrrol-2-yl]propan-2-ol?
1-[1-(2-chloro-4-fluorophenyl)-5-methyl-4-[(4-methylsulfonylanilino)methyl]pyrrol-2-yl]propan-2-ol has a molecular weight of 450.96 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chloro-4-fluorophenyl)-5-methyl-4-[(4-methylsulfonylanilino)methyl]pyrrol-2-yl]propan-2-ol is sourced from PubChem (CID 91199704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).