2-methyl-2-[[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]butanoic acid

C17H20N2O5S — CID 119199273

IUPAC2-methyl-2-[[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]butanoic acid
SMILESCCC(C)(NC(=O)c1ccn(S(=O)(=O)c2ccc(C)cc2)c1)C(=O)O
InChIInChI=1S/C17H20N2O5S/c1-4-17(3,16(21)22)18-15(20)13-9-10-19(11-13)25(23,24)14-7-5-12(2)6-8-14/h5-11H,4H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyUEDCKNLIPGPNMR-UHFFFAOYSA-N
MW364.42 g/mol
LogP2.02
Rot. Bonds6

About 2-methyl-2-[[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]butanoic acid

2-methyl-2-[[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]butanoic acid (PubChem CID 119199273) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is 2-methyl-2-[[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]butanoic acid
PubChem CID119199273
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Name2-methyl-2-[[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]butanoic acid
SMILESCCC(C)(NC(=O)c1ccn(S(=O)(=O)c2ccc(C)cc2)c1)C(=O)O
InChIInChI=1S/C17H20N2O5S/c1-4-17(3,16(21)22)18-15(20)13-9-10-19(11-13)25(23,24)14-7-5-12(2)6-8-14/h5-11H,4H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyUEDCKNLIPGPNMR-UHFFFAOYSA-N
XLogP2.02
TPSA105.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]butanoic acid
CID 119221019
N-[(2R)-2-(ethylamino)propyl]-1-(4-methylphenyl)sulfonylpyrrole-3-carboxamide
CID 120652815
N-[2-(methylamino)propyl]-1-(4-methylphenyl)sulfonylpyrrole-3-carboxamide
CID 120830377
N-[(2R)-1-methoxypropan-2-yl]-1-(4-methylphenyl)sulfonylpyrrole-3-carboxamide
CID 95305472
1-[[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 119176545
3-[ethyl-[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]propanoic acid
CID 119191230
1-(4-methylphenyl)sulfonyl-N-[(2-methylpyrimidin-5-yl)methyl]pyrrole-3-carboxamide
CID 146501012
1-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
CID 146501073
1-(4-methylphenyl)sulfonyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrrole-3-carboxamide
CID 146501054
1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]octan-1-one
CID 14510074
1-(4-methylphenyl)sulfonyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrole-3-carboxamide
CID 146501048
2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]propanoic acid
CID 10589806

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]butanoic acid?
The IUPAC name of 2-methyl-2-[[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]butanoic acid (CID 119199273) is 2-methyl-2-[[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for 2-methyl-2-[[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]butanoic acid?
The canonical SMILES for 2-methyl-2-[[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]butanoic acid is CCC(C)(NC(=O)c1ccn(S(=O)(=O)c2ccc(C)cc2)c1)C(=O)O.
What is the InChIKey of 2-methyl-2-[[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]butanoic acid?
The InChIKey is UEDCKNLIPGPNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-4-17(3,16(21)22)18-15(20)13-9-10-19(11-13)25(23,24)14-7-5-12(2)6-8-14/h5-11H,4H2,1-3H3,(H,18,20)(H,21,22).
What are the key properties of 2-methyl-2-[[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]butanoic acid?
2-methyl-2-[[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]butanoic acid has a molecular weight of 364.42 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 119199273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).