2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-ethylamino]-N-ethylacetamide

C13H18ClN3O5S — CID 8800483

IUPAC2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-ethylamino]-N-ethylacetamide
SMILESCCNC(=O)CN(CC)S(=O)(=O)c1cc(Cl)c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18ClN3O5S/c1-4-15-13(18)8-16(5-2)23(21,22)10-6-11(14)9(3)12(7-10)17(19)20/h6-7H,4-5,8H2,1-3H3,(H,15,18)
InChIKeyVGUUMYOZERDEOP-UHFFFAOYSA-N
MW363.82 g/mol
LogP1.70
Rot. Bonds7

About 2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-ethylamino]-N-ethylacetamide

2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-ethylamino]-N-ethylacetamide (PubChem CID 8800483) has the molecular formula C13H18ClN3O5S and a molecular weight of 363.82 g/mol. Its IUPAC name is 2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-ethylamino]-N-ethylacetamide.

Molecular Properties

Compound Name2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-ethylamino]-N-ethylacetamide
PubChem CID8800483
Molecular FormulaC13H18ClN3O5S
Molecular Weight363.82 g/mol
Exact Mass363.07
IUPAC Name2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-ethylamino]-N-ethylacetamide
SMILESCCNC(=O)CN(CC)S(=O)(=O)c1cc(Cl)c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18ClN3O5S/c1-4-15-13(18)8-16(5-2)23(21,22)10-6-11(14)9(3)12(7-10)17(19)20/h6-7H,4-5,8H2,1-3H3,(H,15,18)
InChIKeyVGUUMYOZERDEOP-UHFFFAOYSA-N
XLogP1.70
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-ethylamino]acetamide
CID 8797023
3-chloro-N,N-diethyl-4-methyl-5-nitrobenzenesulfonamide
CID 8777755
2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-ethylacetamide
CID 8800472
2-[(4-chlorophenyl)sulfonyl-ethylamino]-N-ethylacetamide
CID 4593539
2-[(5,6-dichloro-3-pyridinyl)sulfonyl-ethylamino]-N-ethylacetamide
CID 64609125
3-chloro-N,N,4-trimethyl-5-nitrobenzenesulfonamide
CID 8777803
2-[(3-amino-4,5-dimethylphenyl)sulfonyl-ethylamino]-N-ethylacetamide
CID 61114656
2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-propylacetamide
CID 8799951
3-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methyl-5-nitrobenzenesulfonamide
CID 8800440
ethyl 4-[ethyl-[2-(ethylamino)-2-oxoethyl]sulfamoyl]benzoate
CID 24678382
2-[(4-chlorophenyl)sulfonyl-ethylamino]-N-[(2,4-dichlorophenyl)methyl]acetamide
CID 3894856
2-[4-(diethylsulfamoyl)-N-methyl-2-nitroanilino]-N-propylacetamide
CID 9184627

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-ethylamino]-N-ethylacetamide?
The IUPAC name of 2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-ethylamino]-N-ethylacetamide (CID 8800483) is 2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-ethylamino]-N-ethylacetamide.
What is the SMILES notation for 2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-ethylamino]-N-ethylacetamide?
The canonical SMILES for 2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-ethylamino]-N-ethylacetamide is CCNC(=O)CN(CC)S(=O)(=O)c1cc(Cl)c(C)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-ethylamino]-N-ethylacetamide?
The InChIKey is VGUUMYOZERDEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O5S/c1-4-15-13(18)8-16(5-2)23(21,22)10-6-11(14)9(3)12(7-10)17(19)20/h6-7H,4-5,8H2,1-3H3,(H,15,18).
What are the key properties of 2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-ethylamino]-N-ethylacetamide?
2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-ethylamino]-N-ethylacetamide has a molecular weight of 363.82 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-ethylamino]-N-ethylacetamide is sourced from PubChem (CID 8800483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).