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

C16H13ClN2O3S — CID 27990971

IUPAC4-chloro-3-nitro-N-(2-prop-2-enylsulfanylphenyl)benzamide
SMILESC=CCSc1ccccc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13ClN2O3S/c1-2-9-23-15-6-4-3-5-13(15)18-16(20)11-7-8-12(17)14(10-11)19(21)22/h2-8,10H,1,9H2,(H,18,20)
InChIKeyYKUBNBLHPOCVQT-UHFFFAOYSA-N
MW348.81 g/mol
LogP4.78
Rot. Bonds6

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

4-chloro-3-nitro-N-(2-prop-2-enylsulfanylphenyl)benzamide (PubChem CID 27990971) has the molecular formula C16H13ClN2O3S and a molecular weight of 348.81 g/mol. Its IUPAC name is 4-chloro-3-nitro-N-(2-prop-2-enylsulfanylphenyl)benzamide.

Molecular Properties

Compound Name4-chloro-3-nitro-N-(2-prop-2-enylsulfanylphenyl)benzamide
PubChem CID27990971
Molecular FormulaC16H13ClN2O3S
Molecular Weight348.81 g/mol
Exact Mass348.03
IUPAC Name4-chloro-3-nitro-N-(2-prop-2-enylsulfanylphenyl)benzamide
SMILESC=CCSc1ccccc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13ClN2O3S/c1-2-9-23-15-6-4-3-5-13(15)18-16(20)11-7-8-12(17)14(10-11)19(21)22/h2-8,10H,1,9H2,(H,18,20)
InChIKeyYKUBNBLHPOCVQT-UHFFFAOYSA-N
XLogP4.78
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

4-chloro-N-(2-ethylsulfanylphenyl)-3-nitrobenzamide
CID 92685298
3-nitro-N-(2-prop-2-enylsulfanylphenyl)benzamide
CID 27990972
4-bromo-3-chloro-N-(2-prop-2-enylsulfanylphenyl)benzamide
CID 81296027
4-acetamido-N-(2-prop-2-enylsulfanylphenyl)benzamide
CID 33002746
4-chloro-N-[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3385281
3-oxo-N-(2-prop-2-enylsulfanylphenyl)butanamide
CID 54867229
4-chloro-N-(2-chloro-5-methylphenyl)-3-nitrobenzamide
CID 102504215
N-(5-bromo-2-chlorophenyl)-4-chloro-3-nitrobenzamide
CID 62908558
2,3-dimethyl-N-(2-prop-2-enylsulfanylphenyl)-1H-indole-5-carboxamide
CID 46636880
4-chloro-3-nitrobenzohydrazide
CID 3704353
3-bromo-5-methyl-N-(2-prop-2-enylsulfanylphenyl)benzamide
CID 104851985
4-chloro-N-[2-(morpholine-4-carbonyl)phenyl]-3-nitrobenzamide
CID 4933099

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitro-N-(2-prop-2-enylsulfanylphenyl)benzamide?
The IUPAC name of 4-chloro-3-nitro-N-(2-prop-2-enylsulfanylphenyl)benzamide (CID 27990971) is 4-chloro-3-nitro-N-(2-prop-2-enylsulfanylphenyl)benzamide.
What is the SMILES notation for 4-chloro-3-nitro-N-(2-prop-2-enylsulfanylphenyl)benzamide?
The canonical SMILES for 4-chloro-3-nitro-N-(2-prop-2-enylsulfanylphenyl)benzamide is C=CCSc1ccccc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-3-nitro-N-(2-prop-2-enylsulfanylphenyl)benzamide?
The InChIKey is YKUBNBLHPOCVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O3S/c1-2-9-23-15-6-4-3-5-13(15)18-16(20)11-7-8-12(17)14(10-11)19(21)22/h2-8,10H,1,9H2,(H,18,20).
What are the key properties of 4-chloro-3-nitro-N-(2-prop-2-enylsulfanylphenyl)benzamide?
4-chloro-3-nitro-N-(2-prop-2-enylsulfanylphenyl)benzamide has a molecular weight of 348.81 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitro-N-(2-prop-2-enylsulfanylphenyl)benzamide is sourced from PubChem (CID 27990971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).