N-(2-chloro-4-methylphenyl)-3-[(2-methyl-4-nitrophenyl)sulfonylamino]propanamide

C17H18ClN3O5S — CID 86884405

IUPACN-(2-chloro-4-methylphenyl)-3-[(2-methyl-4-nitrophenyl)sulfonylamino]propanamide
SMILESCc1ccc(NC(=O)CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2C)c(Cl)c1
InChIInChI=1S/C17H18ClN3O5S/c1-11-3-5-15(14(18)9-11)20-17(22)7-8-19-27(25,26)16-6-4-13(21(23)24)10-12(16)2/h3-6,9-10,19H,7-8H2,1-2H3,(H,20,22)
InChIKeyHCHISOSDMBTGLJ-UHFFFAOYSA-N
MW411.87 g/mol
LogP3.17
Rot. Bonds7

About N-(2-chloro-4-methylphenyl)-3-[(2-methyl-4-nitrophenyl)sulfonylamino]propanamide

N-(2-chloro-4-methylphenyl)-3-[(2-methyl-4-nitrophenyl)sulfonylamino]propanamide (PubChem CID 86884405) has the molecular formula C17H18ClN3O5S and a molecular weight of 411.87 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-3-[(2-methyl-4-nitrophenyl)sulfonylamino]propanamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-3-[(2-methyl-4-nitrophenyl)sulfonylamino]propanamide
PubChem CID86884405
Molecular FormulaC17H18ClN3O5S
Molecular Weight411.87 g/mol
Exact Mass411.07
IUPAC NameN-(2-chloro-4-methylphenyl)-3-[(2-methyl-4-nitrophenyl)sulfonylamino]propanamide
SMILESCc1ccc(NC(=O)CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2C)c(Cl)c1
InChIInChI=1S/C17H18ClN3O5S/c1-11-3-5-15(14(18)9-11)20-17(22)7-8-19-27(25,26)16-6-4-13(21(23)24)10-12(16)2/h3-6,9-10,19H,7-8H2,1-2H3,(H,20,22)
InChIKeyHCHISOSDMBTGLJ-UHFFFAOYSA-N
XLogP3.17
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 53.17
H-Bond Donors ≤ 52
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-(2-chloro-4-methylphenyl)-3-[(4,5-dimethyl-2-nitrophenyl)sulfonylamino]propanamide
CID 86884394
3-[(2-chloro-5-fluorophenyl)sulfonylamino]-N-(2-chloro-4-methylphenyl)propanamide
CID 86888312
N-(2-chloro-4-methylphenyl)-2-(4-nitrophenyl)acetamide
CID 26264303
3-[(4-bromophenyl)sulfonylamino]-N-(2-methyl-5-nitrophenyl)propanamide
CID 17192374
N-(2-chloro-4-methylphenyl)-3-(3-methylsulfonyl-2-nitroanilino)propanamide
CID 133432585
3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-N-(2-chloro-4-methylphenyl)propanamide
CID 15997562
3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(2-chloro-4-methylphenyl)propanamide
CID 86884406
2-methyl-N-[2-(methylamino)ethyl]-4-nitrobenzenesulfonamide;hydrochloride
CID 119973287
N-(2,4-dimethylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanamide
CID 4986521
N-(2-chloro-4-nitrophenyl)-2-(methylamino)acetamide
CID 43218215
3-[(4-methylphenyl)sulfonylamino]-N-(4-nitrophenyl)propanamide
CID 4181109
N-(2-chloro-4-methylphenyl)-2-(4-methyl-2-nitroanilino)acetamide
CID 133389417

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-3-[(2-methyl-4-nitrophenyl)sulfonylamino]propanamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-3-[(2-methyl-4-nitrophenyl)sulfonylamino]propanamide (CID 86884405) is N-(2-chloro-4-methylphenyl)-3-[(2-methyl-4-nitrophenyl)sulfonylamino]propanamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-3-[(2-methyl-4-nitrophenyl)sulfonylamino]propanamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-3-[(2-methyl-4-nitrophenyl)sulfonylamino]propanamide is Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2C)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-3-[(2-methyl-4-nitrophenyl)sulfonylamino]propanamide?
The InChIKey is HCHISOSDMBTGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O5S/c1-11-3-5-15(14(18)9-11)20-17(22)7-8-19-27(25,26)16-6-4-13(21(23)24)10-12(16)2/h3-6,9-10,19H,7-8H2,1-2H3,(H,20,22).
What are the key properties of N-(2-chloro-4-methylphenyl)-3-[(2-methyl-4-nitrophenyl)sulfonylamino]propanamide?
N-(2-chloro-4-methylphenyl)-3-[(2-methyl-4-nitrophenyl)sulfonylamino]propanamide has a molecular weight of 411.87 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-3-[(2-methyl-4-nitrophenyl)sulfonylamino]propanamide is sourced from PubChem (CID 86884405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).