N-(3-chloro-4-methoxyphenyl)-2-[methyl-(5-methyl-2-nitrophenyl)sulfanylamino]acetamide

C17H18ClN3O4S — CID 164573620

IUPACN-(3-chloro-4-methoxyphenyl)-2-[methyl-(5-methyl-2-nitrophenyl)sulfanylamino]acetamide
SMILESCOc1ccc(NC(=O)CN(C)Sc2cc(C)ccc2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H18ClN3O4S/c1-11-4-6-14(21(23)24)16(8-11)26-20(2)10-17(22)19-12-5-7-15(25-3)13(18)9-12/h4-9H,10H2,1-3H3,(H,19,22)
InChIKeyVLLVBMSCQVSOQV-UHFFFAOYSA-N
MW395.87 g/mol
LogP4.14
Rot. Bonds7

About N-(3-chloro-4-methoxyphenyl)-2-[methyl-(5-methyl-2-nitrophenyl)sulfanylamino]acetamide

N-(3-chloro-4-methoxyphenyl)-2-[methyl-(5-methyl-2-nitrophenyl)sulfanylamino]acetamide (PubChem CID 164573620) has the molecular formula C17H18ClN3O4S and a molecular weight of 395.87 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-[methyl-(5-methyl-2-nitrophenyl)sulfanylamino]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-2-[methyl-(5-methyl-2-nitrophenyl)sulfanylamino]acetamide
PubChem CID164573620
Molecular FormulaC17H18ClN3O4S
Molecular Weight395.87 g/mol
Exact Mass395.07
IUPAC NameN-(3-chloro-4-methoxyphenyl)-2-[methyl-(5-methyl-2-nitrophenyl)sulfanylamino]acetamide
SMILESCOc1ccc(NC(=O)CN(C)Sc2cc(C)ccc2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H18ClN3O4S/c1-11-4-6-14(21(23)24)16(8-11)26-20(2)10-17(22)19-12-5-7-15(25-3)13(18)9-12/h4-9H,10H2,1-3H3,(H,19,22)
InChIKeyVLLVBMSCQVSOQV-UHFFFAOYSA-N
XLogP4.14
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.87
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119912902
N-(3-chloro-4-methoxyphenyl)-2-[2-hydroxyethyl(methyl)amino]acetamide
CID 60683803
3-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylamino]propanoic acid
CID 60987212
N-(4-chloro-3-nitrophenyl)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide
CID 39778498
2-[acetyl-[(4-methylphenyl)methyl]amino]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 113161867
N-(3-chloro-4-methoxyphenyl)-2-[methyl-[(1S)-1-pyridin-3-ylethyl]amino]acetamide
CID 97089206
N-(3-chloro-4-methoxyphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 4805380
N-(4-methoxy-3-nitrophenyl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 17101923
2-[butyl(methyl)amino]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 31477725
N-(3,4-dimethoxyphenyl)-2-[methyl-[1-(4-methylphenyl)ethyl]amino]acetamide
CID 78901140
3-chloro-N-[(2-methoxy-5-methylphenyl)methyl]-4-nitroaniline
CID 82865332
2-[acetyl(2-methylpropyl)amino]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 113158934

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[methyl-(5-methyl-2-nitrophenyl)sulfanylamino]acetamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[methyl-(5-methyl-2-nitrophenyl)sulfanylamino]acetamide (CID 164573620) is N-(3-chloro-4-methoxyphenyl)-2-[methyl-(5-methyl-2-nitrophenyl)sulfanylamino]acetamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2-[methyl-(5-methyl-2-nitrophenyl)sulfanylamino]acetamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-[methyl-(5-methyl-2-nitrophenyl)sulfanylamino]acetamide is COc1ccc(NC(=O)CN(C)Sc2cc(C)ccc2[N+](=O)[O-])cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-[methyl-(5-methyl-2-nitrophenyl)sulfanylamino]acetamide?
The InChIKey is VLLVBMSCQVSOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O4S/c1-11-4-6-14(21(23)24)16(8-11)26-20(2)10-17(22)19-12-5-7-15(25-3)13(18)9-12/h4-9H,10H2,1-3H3,(H,19,22).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-2-[methyl-(5-methyl-2-nitrophenyl)sulfanylamino]acetamide?
N-(3-chloro-4-methoxyphenyl)-2-[methyl-(5-methyl-2-nitrophenyl)sulfanylamino]acetamide has a molecular weight of 395.87 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-2-[methyl-(5-methyl-2-nitrophenyl)sulfanylamino]acetamide is sourced from PubChem (CID 164573620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).