N-[2-(4-chlorophenyl)sulfanylethyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide

C16H20ClN3O4S2 — CID 9259359

IUPACN-[2-(4-chlorophenyl)sulfanylethyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide
SMILESCc1noc(C)c1S(=O)(=O)NCCC(=O)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C16H20ClN3O4S2/c1-11-16(12(2)24-20-11)26(22,23)19-8-7-15(21)18-9-10-25-14-5-3-13(17)4-6-14/h3-6,19H,7-10H2,1-2H3,(H,18,21)
InChIKeyYHDYOSWXDDTTMT-UHFFFAOYSA-N
MW417.94 g/mol
LogP2.52
Rot. Bonds9

About N-[2-(4-chlorophenyl)sulfanylethyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide

N-[2-(4-chlorophenyl)sulfanylethyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide (PubChem CID 9259359) has the molecular formula C16H20ClN3O4S2 and a molecular weight of 417.94 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfanylethyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfanylethyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide
PubChem CID9259359
Molecular FormulaC16H20ClN3O4S2
Molecular Weight417.94 g/mol
Exact Mass417.06
IUPAC NameN-[2-(4-chlorophenyl)sulfanylethyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide
SMILESCc1noc(C)c1S(=O)(=O)NCCC(=O)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C16H20ClN3O4S2/c1-11-16(12(2)24-20-11)26(22,23)19-8-7-15(21)18-9-10-25-14-5-3-13(17)4-6-14/h3-6,19H,7-10H2,1-2H3,(H,18,21)
InChIKeyYHDYOSWXDDTTMT-UHFFFAOYSA-N
XLogP2.52
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloro-2-methylphenyl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide
CID 29355283
N-[2-(4-chlorophenyl)sulfanylethyl]-3-(pyridin-3-ylsulfonylamino)propanamide
CID 43072425
N-(3-chlorophenyl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide
CID 9042417
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 8954492
N-[2-(4-chlorophenyl)ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 7436894
N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]ethyl]-3-methoxypropanamide
CID 108574145
N-[(1R)-1-(3-chlorophenyl)ethyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide
CID 9181600
3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-(4-methylphenyl)propanamide
CID 9042128
N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]ethyl]propanamide
CID 108574106
3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-[(1S)-1-phenylethyl]propanamide
CID 9032989
2-(2,4-dichlorophenoxy)-N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]ethyl]acetamide
CID 108572839
3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-(2-methyl-3-phenylpropyl)propanamide
CID 110356539

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide?
The IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide (CID 9259359) is N-[2-(4-chlorophenyl)sulfanylethyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfanylethyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfanylethyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide is Cc1noc(C)c1S(=O)(=O)NCCC(=O)NCCSc1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)sulfanylethyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide?
The InChIKey is YHDYOSWXDDTTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O4S2/c1-11-16(12(2)24-20-11)26(22,23)19-8-7-15(21)18-9-10-25-14-5-3-13(17)4-6-14/h3-6,19H,7-10H2,1-2H3,(H,18,21).
What are the key properties of N-[2-(4-chlorophenyl)sulfanylethyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide?
N-[2-(4-chlorophenyl)sulfanylethyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide has a molecular weight of 417.94 g/mol, XLogP of 2.52, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)sulfanylethyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide is sourced from PubChem (CID 9259359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).