2-[(4-methylphenyl)sulfonylamino]propanoic acid;5-phenyl-1H-pyrrol-3-ol

C20H22N2O5S — CID 166746635

IUPAC2-[(4-methylphenyl)sulfonylamino]propanoic acid;5-phenyl-1H-pyrrol-3-ol
SMILESCc1ccc(S(=O)(=O)NC(C)C(=O)O)cc1.Oc1c[nH]c(-c2ccccc2)c1
InChIInChI=1S/C10H13NO4S.C10H9NO/c1-7-3-5-9(6-4-7)16(14,15)11-8(2)10(12)13;12-9-6-10(11-7-9)8-4-2-1-3-5-8/h3-6,8,11H,1-2H3,(H,12,13);1-7,11-12H
InChIKeyDRQVHVUCEHHIHM-UHFFFAOYSA-N
MW402.47 g/mol
LogP3.13
Rot. Bonds5

About 2-[(4-methylphenyl)sulfonylamino]propanoic acid;5-phenyl-1H-pyrrol-3-ol

2-[(4-methylphenyl)sulfonylamino]propanoic acid;5-phenyl-1H-pyrrol-3-ol (PubChem CID 166746635) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfonylamino]propanoic acid;5-phenyl-1H-pyrrol-3-ol.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfonylamino]propanoic acid;5-phenyl-1H-pyrrol-3-ol
PubChem CID166746635
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name2-[(4-methylphenyl)sulfonylamino]propanoic acid;5-phenyl-1H-pyrrol-3-ol
SMILESCc1ccc(S(=O)(=O)NC(C)C(=O)O)cc1.Oc1c[nH]c(-c2ccccc2)c1
InChIInChI=1S/C10H13NO4S.C10H9NO/c1-7-3-5-9(6-4-7)16(14,15)11-8(2)10(12)13;12-9-6-10(11-7-9)8-4-2-1-3-5-8/h3-6,8,11H,1-2H3,(H,12,13);1-7,11-12H
InChIKeyDRQVHVUCEHHIHM-UHFFFAOYSA-N
XLogP3.13
TPSA119.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid;hydrate
CID 131749441
(2R)-2-[[4-(5-methyl-1H-indol-2-yl)phenyl]sulfonylamino]propanoic acid
CID 139774601
2-[(4-methylphenyl)sulfonylamino]-N-phenylpropanamide
CID 5205930
(2-phenyl-1H-pyrrol-3-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 70493297
(2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]propanoic acid
CID 51715390
benzyl (2R)-2-[[4-(4-methylanilino)phenyl]sulfonylamino]propanoate
CID 70157814
(2R)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 6933874
methyl (2S)-2-[(4-phenylphenyl)sulfonylamino]propanoate
CID 87040440
2-[(4-acetamidophenyl)sulfonylamino]propanoic acid
CID 3393223
(2R)-3-methyl-2-[[4-(4-phenylphenyl)phenyl]sulfonylamino]butanoic acid
CID 71347191
(2R)-2-[[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]sulfonylamino]propanoic acid
CID 67589218
(2S)-2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]propanoic acid
CID 142835559

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfonylamino]propanoic acid;5-phenyl-1H-pyrrol-3-ol?
The IUPAC name of 2-[(4-methylphenyl)sulfonylamino]propanoic acid;5-phenyl-1H-pyrrol-3-ol (CID 166746635) is 2-[(4-methylphenyl)sulfonylamino]propanoic acid;5-phenyl-1H-pyrrol-3-ol.
What is the SMILES notation for 2-[(4-methylphenyl)sulfonylamino]propanoic acid;5-phenyl-1H-pyrrol-3-ol?
The canonical SMILES for 2-[(4-methylphenyl)sulfonylamino]propanoic acid;5-phenyl-1H-pyrrol-3-ol is Cc1ccc(S(=O)(=O)NC(C)C(=O)O)cc1.Oc1c[nH]c(-c2ccccc2)c1.
What is the InChIKey of 2-[(4-methylphenyl)sulfonylamino]propanoic acid;5-phenyl-1H-pyrrol-3-ol?
The InChIKey is DRQVHVUCEHHIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S.C10H9NO/c1-7-3-5-9(6-4-7)16(14,15)11-8(2)10(12)13;12-9-6-10(11-7-9)8-4-2-1-3-5-8/h3-6,8,11H,1-2H3,(H,12,13);1-7,11-12H.
What are the key properties of 2-[(4-methylphenyl)sulfonylamino]propanoic acid;5-phenyl-1H-pyrrol-3-ol?
2-[(4-methylphenyl)sulfonylamino]propanoic acid;5-phenyl-1H-pyrrol-3-ol has a molecular weight of 402.47 g/mol, XLogP of 3.13, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfonylamino]propanoic acid;5-phenyl-1H-pyrrol-3-ol is sourced from PubChem (CID 166746635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).