(2R)-2-[[4-[(4-hydroxyphenyl)methyl]-5-methyl-1H-imidazol-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)butanamide

C21H24N4O4S2 — CID 41003043

IUPAC(2R)-2-[[4-[(4-hydroxyphenyl)methyl]-5-methyl-1H-imidazol-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)butanamide
SMILESCC[C@@H](Sc1nc(Cc2ccc(O)cc2)c(C)[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H24N4O4S2/c1-3-19(20(27)24-15-6-10-17(11-7-15)31(22,28)29)30-21-23-13(2)18(25-21)12-14-4-8-16(26)9-5-14/h4-11,19,26H,3,12H2,1-2H3,(H,23,25)(H,24,27)(H2,22,28,29)/t19-/m1/s1
InChIKeyQLMLKUUVHSIUML-LJQANCHMSA-N
MW460.58 g/mol
LogP3.17
Rot. Bonds8

About (2R)-2-[[4-[(4-hydroxyphenyl)methyl]-5-methyl-1H-imidazol-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)butanamide

(2R)-2-[[4-[(4-hydroxyphenyl)methyl]-5-methyl-1H-imidazol-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)butanamide (PubChem CID 41003043) has the molecular formula C21H24N4O4S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is (2R)-2-[[4-[(4-hydroxyphenyl)methyl]-5-methyl-1H-imidazol-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)butanamide.

Molecular Properties

Compound Name(2R)-2-[[4-[(4-hydroxyphenyl)methyl]-5-methyl-1H-imidazol-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)butanamide
PubChem CID41003043
Molecular FormulaC21H24N4O4S2
Molecular Weight460.58 g/mol
Exact Mass460.12
IUPAC Name(2R)-2-[[4-[(4-hydroxyphenyl)methyl]-5-methyl-1H-imidazol-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)butanamide
SMILESCC[C@@H](Sc1nc(Cc2ccc(O)cc2)c(C)[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H24N4O4S2/c1-3-19(20(27)24-15-6-10-17(11-7-15)31(22,28)29)30-21-23-13(2)18(25-21)12-14-4-8-16(26)9-5-14/h4-11,19,26H,3,12H2,1-2H3,(H,23,25)(H,24,27)(H2,22,28,29)/t19-/m1/s1
InChIKeyQLMLKUUVHSIUML-LJQANCHMSA-N
XLogP3.17
TPSA138.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-[(4-hydroxyphenyl)methyl]-5-methyl-1H-imidazol-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 6500454
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)butanamide
CID 17017883
(2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-[(4-hydroxyphenyl)methyl]-5-methyl-1H-imidazol-2-yl]sulfanyl]butanamide
CID 41003077
(2S)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(4-ethylphenyl)propanamide
CID 7250744
(2S)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 39746091
N-(4-hydroxyphenyl)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]butanamide
CID 136684758
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-ethylphenyl)butanamide
CID 136686029
2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-sulfamoylphenyl)butanamide
CID 53293098
(2R)-2-bromo-N-(4-sulfamoylphenyl)butanamide
CID 94883529
3-methyl-4-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanyloxadiazol-3-ium-5-olate
CID 53293097
ethyl 4-[[(2S)-2-(1H-benzimidazol-2-ylsulfanyl)butanoyl]amino]benzoate
CID 1260086
2-[3-(butanoylamino)phenyl]sulfanyl-N-(4-sulfamoylphenyl)butanamide
CID 18901711

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[(4-hydroxyphenyl)methyl]-5-methyl-1H-imidazol-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)butanamide?
The IUPAC name of (2R)-2-[[4-[(4-hydroxyphenyl)methyl]-5-methyl-1H-imidazol-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)butanamide (CID 41003043) is (2R)-2-[[4-[(4-hydroxyphenyl)methyl]-5-methyl-1H-imidazol-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)butanamide.
What is the SMILES notation for (2R)-2-[[4-[(4-hydroxyphenyl)methyl]-5-methyl-1H-imidazol-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)butanamide?
The canonical SMILES for (2R)-2-[[4-[(4-hydroxyphenyl)methyl]-5-methyl-1H-imidazol-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)butanamide is CC[C@@H](Sc1nc(Cc2ccc(O)cc2)c(C)[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of (2R)-2-[[4-[(4-hydroxyphenyl)methyl]-5-methyl-1H-imidazol-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)butanamide?
The InChIKey is QLMLKUUVHSIUML-LJQANCHMSA-N. The full InChI is InChI=1S/C21H24N4O4S2/c1-3-19(20(27)24-15-6-10-17(11-7-15)31(22,28)29)30-21-23-13(2)18(25-21)12-14-4-8-16(26)9-5-14/h4-11,19,26H,3,12H2,1-2H3,(H,23,25)(H,24,27)(H2,22,28,29)/t19-/m1/s1.
What are the key properties of (2R)-2-[[4-[(4-hydroxyphenyl)methyl]-5-methyl-1H-imidazol-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)butanamide?
(2R)-2-[[4-[(4-hydroxyphenyl)methyl]-5-methyl-1H-imidazol-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)butanamide has a molecular weight of 460.58 g/mol, XLogP of 3.17, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[(4-hydroxyphenyl)methyl]-5-methyl-1H-imidazol-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)butanamide is sourced from PubChem (CID 41003043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).