(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]propanamide

C18H23N3O6S2 — CID 21006064

IUPAC(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]propanamide
SMILESCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N[C@@H](C)C(=O)Nc2cc(C)on2)cc1
InChIInChI=1S/C18H23N3O6S2/c1-11-4-6-14(7-5-11)29(25,26)16-10-28(23,24)9-15(16)19-13(3)18(22)20-17-8-12(2)27-21-17/h4-8,13,15-16,19H,9-10H2,1-3H3,(H,20,21,22)/t13-,15-,16-/m0/s1
InChIKeyGHNRTHOSTLVTBX-BPUTZDHNSA-N
MW441.53 g/mol
LogP0.85
Rot. Bonds6

About (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]propanamide

(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]propanamide (PubChem CID 21006064) has the molecular formula C18H23N3O6S2 and a molecular weight of 441.53 g/mol. Its IUPAC name is (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]propanamide
PubChem CID21006064
Molecular FormulaC18H23N3O6S2
Molecular Weight441.53 g/mol
Exact Mass441.10
IUPAC Name(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]propanamide
SMILESCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N[C@@H](C)C(=O)Nc2cc(C)on2)cc1
InChIInChI=1S/C18H23N3O6S2/c1-11-4-6-14(7-5-11)29(25,26)16-10-28(23,24)9-15(16)19-13(3)18(22)20-17-8-12(2)27-21-17/h4-8,13,15-16,19H,9-10H2,1-3H3,(H,20,21,22)/t13-,15-,16-/m0/s1
InChIKeyGHNRTHOSTLVTBX-BPUTZDHNSA-N
XLogP0.85
TPSA135.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(3R,4S)-4-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine
CID 124644041
(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[[4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylamino]propanamide
CID 21004888
(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(3-methylphenyl)sulfonylamino]propanamide
CID 112507138
(3R,4S)-N-benzyl-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 124644055
1-(5-methyl-1,2-oxazol-3-yl)-3-(4-methylphenyl)sulfonylurea
CID 2740796
2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-[(4-methylphenyl)sulfamoyl]propanamide
CID 110429064
N-(5-methyl-1,2-oxazol-3-yl)-2-(propylsulfamoylamino)propanamide
CID 110624121
N-(5-methyl-1,2-oxazol-3-yl)-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)amino]propanamide
CID 167885182
(2S)-2-(4-bromoanilino)-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 40939515
(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(2-oxo-1,3-dihydroindol-5-yl)sulfonylamino]propanamide
CID 112507154
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 2-(4-methylphenoxy)acetate
CID 30489995
(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[4-(methylsulfonylmethyl)anilino]propanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]propanamide?
The IUPAC name of (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]propanamide (CID 21006064) is (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]propanamide.
What is the SMILES notation for (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]propanamide?
The canonical SMILES for (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]propanamide is Cc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N[C@@H](C)C(=O)Nc2cc(C)on2)cc1.
What is the InChIKey of (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]propanamide?
The InChIKey is GHNRTHOSTLVTBX-BPUTZDHNSA-N. The full InChI is InChI=1S/C18H23N3O6S2/c1-11-4-6-14(7-5-11)29(25,26)16-10-28(23,24)9-15(16)19-13(3)18(22)20-17-8-12(2)27-21-17/h4-8,13,15-16,19H,9-10H2,1-3H3,(H,20,21,22)/t13-,15-,16-/m0/s1.
What are the key properties of (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]propanamide?
(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]propanamide has a molecular weight of 441.53 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]propanamide is sourced from PubChem (CID 21006064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).