N-[2-(4-chlorophenyl)sulfanylethyl]-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide

C19H22ClN3O3S — CID 47011169

IUPACN-[2-(4-chlorophenyl)sulfanylethyl]-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide
SMILESCC(c1cccc([N+](=O)[O-])c1)N(C)CC(=O)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C19H22ClN3O3S/c1-14(15-4-3-5-17(12-15)23(25)26)22(2)13-19(24)21-10-11-27-18-8-6-16(20)7-9-18/h3-9,12,14H,10-11,13H2,1-2H3,(H,21,24)
InChIKeyGSSVJDOCWCYDSQ-UHFFFAOYSA-N
MW407.92 g/mol
LogP4.15
Rot. Bonds9

About N-[2-(4-chlorophenyl)sulfanylethyl]-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide

N-[2-(4-chlorophenyl)sulfanylethyl]-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide (PubChem CID 47011169) has the molecular formula C19H22ClN3O3S and a molecular weight of 407.92 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfanylethyl]-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfanylethyl]-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide
PubChem CID47011169
Molecular FormulaC19H22ClN3O3S
Molecular Weight407.92 g/mol
Exact Mass407.11
IUPAC NameN-[2-(4-chlorophenyl)sulfanylethyl]-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide
SMILESCC(c1cccc([N+](=O)[O-])c1)N(C)CC(=O)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C19H22ClN3O3S/c1-14(15-4-3-5-17(12-15)23(25)26)22(2)13-19(24)21-10-11-27-18-8-6-16(20)7-9-18/h3-9,12,14H,10-11,13H2,1-2H3,(H,21,24)
InChIKeyGSSVJDOCWCYDSQ-UHFFFAOYSA-N
XLogP4.15
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.92
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-(3-chloro-4-fluorophenyl)-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide
CID 46563808
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]acetamide
CID 51565631
(1R)-1-(4-chlorophenyl)-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]ethanol
CID 51672063
2-[methyl-[1-(3-nitrophenyl)ethyl]amino]-N-(2-methyl-1-phenylpropyl)acetamide
CID 24568213
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide
CID 47011171
1-methyl-1-[(1R)-1-(3-nitrophenyl)ethyl]-3-(3-phenylsulfanylpropyl)urea
CID 51935198
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]acetamide
CID 25494519
3-(4-bromophenyl)sulfanyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 55997750
2-[methyl-[1-(3-nitrophenyl)ethyl]amino]-N-(1,2-oxazol-3-yl)acetamide
CID 42937133
N-[2-(4-chlorophenyl)sulfanylethyl]-2-(4-nitrophenyl)acetamide
CID 9258857
3-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]propanoic acid
CID 124545248
N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 46565300

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide?
The IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide (CID 47011169) is N-[2-(4-chlorophenyl)sulfanylethyl]-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfanylethyl]-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfanylethyl]-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide is CC(c1cccc([N+](=O)[O-])c1)N(C)CC(=O)NCCSc1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)sulfanylethyl]-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide?
The InChIKey is GSSVJDOCWCYDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O3S/c1-14(15-4-3-5-17(12-15)23(25)26)22(2)13-19(24)21-10-11-27-18-8-6-16(20)7-9-18/h3-9,12,14H,10-11,13H2,1-2H3,(H,21,24).
What are the key properties of N-[2-(4-chlorophenyl)sulfanylethyl]-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide?
N-[2-(4-chlorophenyl)sulfanylethyl]-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide has a molecular weight of 407.92 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)sulfanylethyl]-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide is sourced from PubChem (CID 47011169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).