N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-methylsulfanyl-3-phenylimidazole-4-carboxamide

C21H22N4O4S2 — CID 30035066

IUPACN-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-methylsulfanyl-3-phenylimidazole-4-carboxamide
SMILESCSc1ncc(C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2O)n1-c1ccccc1
InChIInChI=1S/C21H22N4O4S2/c1-30-21-22-14-18(25(21)15-7-3-2-4-8-15)20(27)23-17-13-16(9-10-19(17)26)31(28,29)24-11-5-6-12-24/h2-4,7-10,13-14,26H,5-6,11-12H2,1H3,(H,23,27)
InChIKeyMBUQLGTXLCNCSR-UHFFFAOYSA-N
MW458.57 g/mol
LogP3.34
Rot. Bonds6

About N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-methylsulfanyl-3-phenylimidazole-4-carboxamide

N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-methylsulfanyl-3-phenylimidazole-4-carboxamide (PubChem CID 30035066) has the molecular formula C21H22N4O4S2 and a molecular weight of 458.57 g/mol. Its IUPAC name is N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-methylsulfanyl-3-phenylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-methylsulfanyl-3-phenylimidazole-4-carboxamide
PubChem CID30035066
Molecular FormulaC21H22N4O4S2
Molecular Weight458.57 g/mol
Exact Mass458.11
IUPAC NameN-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-methylsulfanyl-3-phenylimidazole-4-carboxamide
SMILESCSc1ncc(C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2O)n1-c1ccccc1
InChIInChI=1S/C21H22N4O4S2/c1-30-21-22-14-18(25(21)15-7-3-2-4-8-15)20(27)23-17-13-16(9-10-19(17)26)31(28,29)24-11-5-6-12-24/h2-4,7-10,13-14,26H,5-6,11-12H2,1H3,(H,23,27)
InChIKeyMBUQLGTXLCNCSR-UHFFFAOYSA-N
XLogP3.34
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-methylsulfanyl-3-phenylimidazole-4-carboxamide
CID 30035073
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 36765207
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)naphthalene-1-carboxamide
CID 46652299
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 27672714
3-(4-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-methylsulfanylimidazole-4-carboxamide
CID 55395244
(2S)-2-benzylsulfanyl-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 51959331
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3,5-dimethoxybenzamide
CID 27672633
1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(2-methylphenyl)thiourea
CID 42993074
2,3-dichloro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 18108806
2-methylsulfanyl-3-phenyl-N-(1H-1,2,4-triazol-5-yl)imidazole-4-carboxamide
CID 30864717
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 51186069
2-[(4-fluorophenyl)sulfonylamino]-N-(2-hydroxy-5-piperidin-1-ylsulfonylphenyl)benzamide;hydrochloride
CID 15945362

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-methylsulfanyl-3-phenylimidazole-4-carboxamide?
The IUPAC name of N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-methylsulfanyl-3-phenylimidazole-4-carboxamide (CID 30035066) is N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-methylsulfanyl-3-phenylimidazole-4-carboxamide.
What is the SMILES notation for N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-methylsulfanyl-3-phenylimidazole-4-carboxamide?
The canonical SMILES for N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-methylsulfanyl-3-phenylimidazole-4-carboxamide is CSc1ncc(C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2O)n1-c1ccccc1.
What is the InChIKey of N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-methylsulfanyl-3-phenylimidazole-4-carboxamide?
The InChIKey is MBUQLGTXLCNCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S2/c1-30-21-22-14-18(25(21)15-7-3-2-4-8-15)20(27)23-17-13-16(9-10-19(17)26)31(28,29)24-11-5-6-12-24/h2-4,7-10,13-14,26H,5-6,11-12H2,1H3,(H,23,27).
What are the key properties of N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-methylsulfanyl-3-phenylimidazole-4-carboxamide?
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-methylsulfanyl-3-phenylimidazole-4-carboxamide has a molecular weight of 458.57 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-methylsulfanyl-3-phenylimidazole-4-carboxamide is sourced from PubChem (CID 30035066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).