3-chloro-4-nitro-N-(2-prop-2-ynylsulfanylethyl)benzamide

C12H11ClN2O3S — CID 104864823

IUPAC3-chloro-4-nitro-N-(2-prop-2-ynylsulfanylethyl)benzamide
SMILESC#CCSCCNC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C12H11ClN2O3S/c1-2-6-19-7-5-14-12(16)9-3-4-11(15(17)18)10(13)8-9/h1,3-4,8H,5-7H2,(H,14,16)
InChIKeyQTMLRSICYPHLOC-UHFFFAOYSA-N
MW298.75 g/mol
LogP2.34
Rot. Bonds6

About 3-chloro-4-nitro-N-(2-prop-2-ynylsulfanylethyl)benzamide

3-chloro-4-nitro-N-(2-prop-2-ynylsulfanylethyl)benzamide (PubChem CID 104864823) has the molecular formula C12H11ClN2O3S and a molecular weight of 298.75 g/mol. Its IUPAC name is 3-chloro-4-nitro-N-(2-prop-2-ynylsulfanylethyl)benzamide.

Molecular Properties

Compound Name3-chloro-4-nitro-N-(2-prop-2-ynylsulfanylethyl)benzamide
PubChem CID104864823
Molecular FormulaC12H11ClN2O3S
Molecular Weight298.75 g/mol
Exact Mass298.02
IUPAC Name3-chloro-4-nitro-N-(2-prop-2-ynylsulfanylethyl)benzamide
SMILESC#CCSCCNC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C12H11ClN2O3S/c1-2-6-19-7-5-14-12(16)9-3-4-11(15(17)18)10(13)8-9/h1,3-4,8H,5-7H2,(H,14,16)
InChIKeyQTMLRSICYPHLOC-UHFFFAOYSA-N
XLogP2.34
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.75
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-hex-5-ynyl-4-nitrobenzamide
CID 103873331
4-amino-3-chloro-N-(2-prop-2-ynylsulfanylethyl)benzamide
CID 106425242
3-bromo-4-chloro-N-(2-prop-2-ynylsulfanylethyl)benzamide
CID 103842048
N-ethyl-4-nitro-3-(2-prop-2-ynylsulfanylethylamino)benzamide
CID 106430353
3-chloro-4-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
CID 103873119
N-(2-acetamidoethyl)-3-chloro-4-nitrobenzamide
CID 82781778
3-chloro-4-nitro-N-[2-oxo-2-(prop-2-ynylamino)ethyl]benzamide
CID 86796144
3-chloro-N-(cyanomethyl)-4-nitrobenzamide
CID 82780665
4-chloro-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-nitrobenzamide
CID 126189821
2-[(3-chloro-4-nitrobenzoyl)amino]ethyl carbamate
CID 83210859
3-chloro-N-hexyl-4-nitrobenzamide
CID 82781291
3-chloro-4-nitro-N-(2-piperidin-1-ylethyl)benzamide
CID 82778500

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-nitro-N-(2-prop-2-ynylsulfanylethyl)benzamide?
The IUPAC name of 3-chloro-4-nitro-N-(2-prop-2-ynylsulfanylethyl)benzamide (CID 104864823) is 3-chloro-4-nitro-N-(2-prop-2-ynylsulfanylethyl)benzamide.
What is the SMILES notation for 3-chloro-4-nitro-N-(2-prop-2-ynylsulfanylethyl)benzamide?
The canonical SMILES for 3-chloro-4-nitro-N-(2-prop-2-ynylsulfanylethyl)benzamide is C#CCSCCNC(=O)c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 3-chloro-4-nitro-N-(2-prop-2-ynylsulfanylethyl)benzamide?
The InChIKey is QTMLRSICYPHLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3S/c1-2-6-19-7-5-14-12(16)9-3-4-11(15(17)18)10(13)8-9/h1,3-4,8H,5-7H2,(H,14,16).
What are the key properties of 3-chloro-4-nitro-N-(2-prop-2-ynylsulfanylethyl)benzamide?
3-chloro-4-nitro-N-(2-prop-2-ynylsulfanylethyl)benzamide has a molecular weight of 298.75 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-nitro-N-(2-prop-2-ynylsulfanylethyl)benzamide is sourced from PubChem (CID 104864823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).