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

C16H14N2O3S — CID 27990972

IUPAC3-nitro-N-(2-prop-2-enylsulfanylphenyl)benzamide
SMILESC=CCSc1ccccc1NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H14N2O3S/c1-2-10-22-15-9-4-3-8-14(15)17-16(19)12-6-5-7-13(11-12)18(20)21/h2-9,11H,1,10H2,(H,17,19)
InChIKeyLDOQKFINFJURES-UHFFFAOYSA-N
MW314.37 g/mol
LogP4.13
Rot. Bonds6

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

3-nitro-N-(2-prop-2-enylsulfanylphenyl)benzamide (PubChem CID 27990972) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is 3-nitro-N-(2-prop-2-enylsulfanylphenyl)benzamide.

Molecular Properties

Compound Name3-nitro-N-(2-prop-2-enylsulfanylphenyl)benzamide
PubChem CID27990972
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Name3-nitro-N-(2-prop-2-enylsulfanylphenyl)benzamide
SMILESC=CCSc1ccccc1NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H14N2O3S/c1-2-10-22-15-9-4-3-8-14(15)17-16(19)12-6-5-7-13(11-12)18(20)21/h2-9,11H,1,10H2,(H,17,19)
InChIKeyLDOQKFINFJURES-UHFFFAOYSA-N
XLogP4.13
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 54.13
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-3-nitro-N-(2-prop-2-enylsulfanylphenyl)benzamide
CID 27990971
3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
CID 4118809
N-(2-acetamidophenyl)-3-nitrobenzamide
CID 3509024
3-nitro-N-[3-[(3-nitrobenzoyl)amino]naphthalen-2-yl]benzamide
CID 4301788
2-(aminomethyl)-N-(2-prop-2-enylsulfanylphenyl)pyridine-4-carboxamide
CID 114325909
3-nitro-N-prop-2-enylbenzamide
CID 2832220
4-acetamido-N-(2-prop-2-enylsulfanylphenyl)benzamide
CID 33002746
3-nitro-N-(4-prop-2-enoxyphenyl)benzamide
CID 4952466
3-bromo-5-methyl-N-(2-prop-2-enylsulfanylphenyl)benzamide
CID 104851985
3-nitro-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17098235
2-[(3-nitrobenzoyl)amino]-N-propan-2-ylbenzamide
CID 4945339
N-(2,4-dinitrophenyl)-3-nitrobenzamide
CID 3427628

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-(2-prop-2-enylsulfanylphenyl)benzamide?
The IUPAC name of 3-nitro-N-(2-prop-2-enylsulfanylphenyl)benzamide (CID 27990972) is 3-nitro-N-(2-prop-2-enylsulfanylphenyl)benzamide.
What is the SMILES notation for 3-nitro-N-(2-prop-2-enylsulfanylphenyl)benzamide?
The canonical SMILES for 3-nitro-N-(2-prop-2-enylsulfanylphenyl)benzamide is C=CCSc1ccccc1NC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-(2-prop-2-enylsulfanylphenyl)benzamide?
The InChIKey is LDOQKFINFJURES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-2-10-22-15-9-4-3-8-14(15)17-16(19)12-6-5-7-13(11-12)18(20)21/h2-9,11H,1,10H2,(H,17,19).
What are the key properties of 3-nitro-N-(2-prop-2-enylsulfanylphenyl)benzamide?
3-nitro-N-(2-prop-2-enylsulfanylphenyl)benzamide has a molecular weight of 314.37 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-(2-prop-2-enylsulfanylphenyl)benzamide is sourced from PubChem (CID 27990972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).