1-[(4-cyclopropylsulfonylphenyl)methyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid

C19H23NO4S — CID 67487541

IUPAC1-[(4-cyclopropylsulfonylphenyl)methyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid
SMILESCC(C)Cc1cc(C(=O)O)n(Cc2ccc(S(=O)(=O)C3CC3)cc2)c1
InChIInChI=1S/C19H23NO4S/c1-13(2)9-15-10-18(19(21)22)20(12-15)11-14-3-5-16(6-4-14)25(23,24)17-7-8-17/h3-6,10,12-13,17H,7-9,11H2,1-2H3,(H,21,22)
InChIKeyRATIETRDEDIFMO-UHFFFAOYSA-N
MW361.46 g/mol
LogP3.37
Rot. Bonds7

About 1-[(4-cyclopropylsulfonylphenyl)methyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid

1-[(4-cyclopropylsulfonylphenyl)methyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid (PubChem CID 67487541) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is 1-[(4-cyclopropylsulfonylphenyl)methyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-cyclopropylsulfonylphenyl)methyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid
PubChem CID67487541
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Name1-[(4-cyclopropylsulfonylphenyl)methyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid
SMILESCC(C)Cc1cc(C(=O)O)n(Cc2ccc(S(=O)(=O)C3CC3)cc2)c1
InChIInChI=1S/C19H23NO4S/c1-13(2)9-15-10-18(19(21)22)20(12-15)11-14-3-5-16(6-4-14)25(23,24)17-7-8-17/h3-6,10,12-13,17H,7-9,11H2,1-2H3,(H,21,22)
InChIKeyRATIETRDEDIFMO-UHFFFAOYSA-N
XLogP3.37
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2,4-difluorophenyl)ethyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid
CID 68771658
ethyl 2-[5-chloro-2-[[4-(2-methylpropyl)-1-[(4-methylsulfonylphenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 87418885
1-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]ethanamine
CID 119975031
1-(1-bromoethyl)-4-cyclopropylsulfonylbenzene
CID 166150417
N-[2-(4-cyclopentylsulfonylphenyl)ethyl]-2-methylpropanamide
CID 110790732
4-(4-fluorophenyl)sulfonyl-1-(2-methylpropyl)piperidine
CID 174897155
1-[4-(2-methylpropyl)phenyl]sulfonylpyrrolidine
CID 778269
3-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-(2-methylpropyl)benzoic acid
CID 67362369
1-[(3,4-difluorophenyl)methyl]-4-(2-methylpropanoyl)pyrrole-2-carboxylic acid
CID 59576366
4-(4-methylpiperidin-1-yl)-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid
CID 50766889
4-cycloheptylsulfonylbenzoic acid
CID 82925823
3-[4-(2-methylpropyl)phenyl]sulfonylpropanoic acid
CID 93189570

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyclopropylsulfonylphenyl)methyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid?
The IUPAC name of 1-[(4-cyclopropylsulfonylphenyl)methyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid (CID 67487541) is 1-[(4-cyclopropylsulfonylphenyl)methyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[(4-cyclopropylsulfonylphenyl)methyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[(4-cyclopropylsulfonylphenyl)methyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid is CC(C)Cc1cc(C(=O)O)n(Cc2ccc(S(=O)(=O)C3CC3)cc2)c1.
What is the InChIKey of 1-[(4-cyclopropylsulfonylphenyl)methyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid?
The InChIKey is RATIETRDEDIFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-13(2)9-15-10-18(19(21)22)20(12-15)11-14-3-5-16(6-4-14)25(23,24)17-7-8-17/h3-6,10,12-13,17H,7-9,11H2,1-2H3,(H,21,22).
What are the key properties of 1-[(4-cyclopropylsulfonylphenyl)methyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid?
1-[(4-cyclopropylsulfonylphenyl)methyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid has a molecular weight of 361.46 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyclopropylsulfonylphenyl)methyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 67487541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).