2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]-N-prop-2-enylacetamide

C15H21N3O5S2 — CID 9442203

IUPAC2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CNS(=O)(=O)c1ccc(SCC(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H21N3O5S2/c1-4-7-16-15(19)9-17-25(22,23)12-5-6-14(24-10-11(2)3)13(8-12)18(20)21/h4-6,8,11,17H,1,7,9-10H2,2-3H3,(H,16,19)
InChIKeyPYCROEUFJCWRNH-UHFFFAOYSA-N
MW387.48 g/mol
LogP1.92
Rot. Bonds10

About 2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]-N-prop-2-enylacetamide

2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]-N-prop-2-enylacetamide (PubChem CID 9442203) has the molecular formula C15H21N3O5S2 and a molecular weight of 387.48 g/mol. Its IUPAC name is 2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]-N-prop-2-enylacetamide
PubChem CID9442203
Molecular FormulaC15H21N3O5S2
Molecular Weight387.48 g/mol
Exact Mass387.09
IUPAC Name2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CNS(=O)(=O)c1ccc(SCC(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H21N3O5S2/c1-4-7-16-15(19)9-17-25(22,23)12-5-6-14(24-10-11(2)3)13(8-12)18(20)21/h4-6,8,11,17H,1,7,9-10H2,2-3H3,(H,16,19)
InChIKeyPYCROEUFJCWRNH-UHFFFAOYSA-N
XLogP1.92
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]acetate
CID 7063526
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]acetamide
CID 4845163
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
CID 41120018
2-[(4-propan-2-yloxyphenyl)sulfonylamino]-N-prop-2-enylacetamide
CID 112990609
2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 43400349
N-benzyl-2-[[3-nitro-4-(propan-2-ylamino)phenyl]sulfonylamino]acetamide
CID 9011238
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(3-methylbutylsulfanyl)-3-nitrobenzoate
CID 8978187
2-[(4-chloro-3-nitrophenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 43397585
3-oxobutan-2-yl 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
CID 18205318
N-methyl-2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetamide
CID 60630712
N-ethyl-2-[(3-fluoro-4-nitrophenyl)sulfonylamino]acetamide
CID 82839125
4-(2-hydroxyethylsulfanyl)-3-nitro-N-phenylbenzenesulfonamide
CID 9212797

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]-N-prop-2-enylacetamide?
The IUPAC name of 2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]-N-prop-2-enylacetamide (CID 9442203) is 2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]-N-prop-2-enylacetamide is C=CCNC(=O)CNS(=O)(=O)c1ccc(SCC(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]-N-prop-2-enylacetamide?
The InChIKey is PYCROEUFJCWRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O5S2/c1-4-7-16-15(19)9-17-25(22,23)12-5-6-14(24-10-11(2)3)13(8-12)18(20)21/h4-6,8,11,17H,1,7,9-10H2,2-3H3,(H,16,19).
What are the key properties of 2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]-N-prop-2-enylacetamide?
2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]-N-prop-2-enylacetamide has a molecular weight of 387.48 g/mol, XLogP of 1.92, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]-N-prop-2-enylacetamide is sourced from PubChem (CID 9442203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).