N-(2,5-dichlorophenyl)-2-[(2-methyl-6-nitrophenyl)sulfonyl-propylamino]acetamide

C18H19Cl2N3O5S — CID 60538409

IUPACN-(2,5-dichlorophenyl)-2-[(2-methyl-6-nitrophenyl)sulfonyl-propylamino]acetamide
SMILESCCCN(CC(=O)Nc1cc(Cl)ccc1Cl)S(=O)(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H19Cl2N3O5S/c1-3-9-22(11-17(24)21-15-10-13(19)7-8-14(15)20)29(27,28)18-12(2)5-4-6-16(18)23(25)26/h4-8,10H,3,9,11H2,1-2H3,(H,21,24)
InChIKeyPYIOLRRFSITRLZ-UHFFFAOYSA-N
MW460.34 g/mol
LogP4.25
Rot. Bonds8

About N-(2,5-dichlorophenyl)-2-[(2-methyl-6-nitrophenyl)sulfonyl-propylamino]acetamide

N-(2,5-dichlorophenyl)-2-[(2-methyl-6-nitrophenyl)sulfonyl-propylamino]acetamide (PubChem CID 60538409) has the molecular formula C18H19Cl2N3O5S and a molecular weight of 460.34 g/mol. Its IUPAC name is N-(2,5-dichlorophenyl)-2-[(2-methyl-6-nitrophenyl)sulfonyl-propylamino]acetamide.

Molecular Properties

Compound NameN-(2,5-dichlorophenyl)-2-[(2-methyl-6-nitrophenyl)sulfonyl-propylamino]acetamide
PubChem CID60538409
Molecular FormulaC18H19Cl2N3O5S
Molecular Weight460.34 g/mol
Exact Mass459.04
IUPAC NameN-(2,5-dichlorophenyl)-2-[(2-methyl-6-nitrophenyl)sulfonyl-propylamino]acetamide
SMILESCCCN(CC(=O)Nc1cc(Cl)ccc1Cl)S(=O)(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H19Cl2N3O5S/c1-3-9-22(11-17(24)21-15-10-13(19)7-8-14(15)20)29(27,28)18-12(2)5-4-6-16(18)23(25)26/h4-8,10H,3,9,11H2,1-2H3,(H,21,24)
InChIKeyPYIOLRRFSITRLZ-UHFFFAOYSA-N
XLogP4.25
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.34
LogP ≤ 54.25
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

(E)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-(2-nitrophenyl)-N-propylprop-2-enamide
CID 26730414
N-(2,5-dichlorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(propyl)amino]acetamide
CID 2538512
N-(2,5-dichlorophenyl)-2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-propylamino]acetamide
CID 24510909
N-butyl-N-(2-hydroxyethyl)-2-methyl-6-nitrobenzenesulfonamide
CID 61448426
3-chloro-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propylbenzamide
CID 7930247
N-(2,5-dichlorophenyl)-2-[(2,5-dichlorophenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 126016543
2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-(2-methyl-3-nitrophenyl)acetamide
CID 26796718
2-[(2-chloroacetyl)-propylamino]-N-(2,5-dichlorophenyl)acetamide
CID 2452334
N-(5-chloro-2-methylphenyl)-2-[ethyl-(3-nitropyridin-1-ium-2-yl)amino]acetamide
CID 9112894
N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-nitro-N-propyl-4-pyrrolidin-1-ylbenzamide
CID 112789979
N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propylhexanamide
CID 55328661
N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3,4-dimethyl-N-propylbenzamide
CID 112789981

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dichlorophenyl)-2-[(2-methyl-6-nitrophenyl)sulfonyl-propylamino]acetamide?
The IUPAC name of N-(2,5-dichlorophenyl)-2-[(2-methyl-6-nitrophenyl)sulfonyl-propylamino]acetamide (CID 60538409) is N-(2,5-dichlorophenyl)-2-[(2-methyl-6-nitrophenyl)sulfonyl-propylamino]acetamide.
What is the SMILES notation for N-(2,5-dichlorophenyl)-2-[(2-methyl-6-nitrophenyl)sulfonyl-propylamino]acetamide?
The canonical SMILES for N-(2,5-dichlorophenyl)-2-[(2-methyl-6-nitrophenyl)sulfonyl-propylamino]acetamide is CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)S(=O)(=O)c1c(C)cccc1[N+](=O)[O-].
What is the InChIKey of N-(2,5-dichlorophenyl)-2-[(2-methyl-6-nitrophenyl)sulfonyl-propylamino]acetamide?
The InChIKey is PYIOLRRFSITRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O5S/c1-3-9-22(11-17(24)21-15-10-13(19)7-8-14(15)20)29(27,28)18-12(2)5-4-6-16(18)23(25)26/h4-8,10H,3,9,11H2,1-2H3,(H,21,24).
What are the key properties of N-(2,5-dichlorophenyl)-2-[(2-methyl-6-nitrophenyl)sulfonyl-propylamino]acetamide?
N-(2,5-dichlorophenyl)-2-[(2-methyl-6-nitrophenyl)sulfonyl-propylamino]acetamide has a molecular weight of 460.34 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dichlorophenyl)-2-[(2-methyl-6-nitrophenyl)sulfonyl-propylamino]acetamide is sourced from PubChem (CID 60538409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).