(2S)-2-(1-methylimidazol-2-yl)sulfanyl-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide

C16H22N4O3S2 — CID 40608681

IUPAC(2S)-2-(1-methylimidazol-2-yl)sulfanyl-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
SMILESCC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)Sc2nccn2C)cc1
InChIInChI=1S/C16H22N4O3S2/c1-11(2)19-25(22,23)14-7-5-13(6-8-14)18-15(21)12(3)24-16-17-9-10-20(16)4/h5-12,19H,1-4H3,(H,18,21)/t12-/m0/s1
InChIKeyLTMXGGWRXOQMMH-LBPRGKRZSA-N
MW382.51 g/mol
LogP2.23
Rot. Bonds7

About (2S)-2-(1-methylimidazol-2-yl)sulfanyl-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide

(2S)-2-(1-methylimidazol-2-yl)sulfanyl-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide (PubChem CID 40608681) has the molecular formula C16H22N4O3S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is (2S)-2-(1-methylimidazol-2-yl)sulfanyl-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(1-methylimidazol-2-yl)sulfanyl-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
PubChem CID40608681
Molecular FormulaC16H22N4O3S2
Molecular Weight382.51 g/mol
Exact Mass382.11
IUPAC Name(2S)-2-(1-methylimidazol-2-yl)sulfanyl-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
SMILESCC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)Sc2nccn2C)cc1
InChIInChI=1S/C16H22N4O3S2/c1-11(2)19-25(22,23)14-7-5-13(6-8-14)18-15(21)12(3)24-16-17-9-10-20(16)4/h5-12,19H,1-4H3,(H,18,21)/t12-/m0/s1
InChIKeyLTMXGGWRXOQMMH-LBPRGKRZSA-N
XLogP2.23
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-(1-methylimidazol-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 40529308
(2S)-2-(1-methylimidazol-2-yl)sulfanyl-N-(4-methylphenyl)propanamide
CID 40529199
4-[[(2S)-2-(1-methylimidazol-2-yl)sulfanylpropanoyl]amino]benzamide
CID 40608634
N-[4-(acetylsulfamoyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylbutanamide
CID 25034831
2-chloro-5-[2-(1-methylimidazol-2-yl)sulfanylpropanoylamino]benzoic acid
CID 23830355
(2R)-N-(3-acetylphenyl)-2-(1-methylimidazol-2-yl)sulfanylpropanamide
CID 40529142
(2R)-2-(4-fluorophenyl)sulfanyl-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 7553964
(2S)-N-(3-cyanophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropanamide
CID 40529318
(2R)-2-(2,5-dichlorophenyl)sulfanyl-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 2486517
2-(1-methylimidazol-2-yl)sulfanyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 2945851
(2S)-N-[4-(propan-2-ylsulfamoyl)phenyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide
CID 42089259
N-[4-(propan-2-ylsulfamoyl)phenyl]-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 55996127

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-methylimidazol-2-yl)sulfanyl-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide?
The IUPAC name of (2S)-2-(1-methylimidazol-2-yl)sulfanyl-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide (CID 40608681) is (2S)-2-(1-methylimidazol-2-yl)sulfanyl-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-(1-methylimidazol-2-yl)sulfanyl-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide?
The canonical SMILES for (2S)-2-(1-methylimidazol-2-yl)sulfanyl-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide is CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)Sc2nccn2C)cc1.
What is the InChIKey of (2S)-2-(1-methylimidazol-2-yl)sulfanyl-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide?
The InChIKey is LTMXGGWRXOQMMH-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22N4O3S2/c1-11(2)19-25(22,23)14-7-5-13(6-8-14)18-15(21)12(3)24-16-17-9-10-20(16)4/h5-12,19H,1-4H3,(H,18,21)/t12-/m0/s1.
What are the key properties of (2S)-2-(1-methylimidazol-2-yl)sulfanyl-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide?
(2S)-2-(1-methylimidazol-2-yl)sulfanyl-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide has a molecular weight of 382.51 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-methylimidazol-2-yl)sulfanyl-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide is sourced from PubChem (CID 40608681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).