4-[(4-methoxyphenyl)sulfanylmethyl]-3-nitrobenzamide

C15H14N2O4S — CID 26971612

IUPAC4-[(4-methoxyphenyl)sulfanylmethyl]-3-nitrobenzamide
SMILESCOc1ccc(SCc2ccc(C(N)=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H14N2O4S/c1-21-12-4-6-13(7-5-12)22-9-11-3-2-10(15(16)18)8-14(11)17(19)20/h2-8H,9H2,1H3,(H2,16,18)
InChIKeyHQLLWUNDAIMDDS-UHFFFAOYSA-N
MW318.35 g/mol
LogP2.99
Rot. Bonds6

About 4-[(4-methoxyphenyl)sulfanylmethyl]-3-nitrobenzamide

4-[(4-methoxyphenyl)sulfanylmethyl]-3-nitrobenzamide (PubChem CID 26971612) has the molecular formula C15H14N2O4S and a molecular weight of 318.35 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)sulfanylmethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)sulfanylmethyl]-3-nitrobenzamide
PubChem CID26971612
Molecular FormulaC15H14N2O4S
Molecular Weight318.35 g/mol
Exact Mass318.07
IUPAC Name4-[(4-methoxyphenyl)sulfanylmethyl]-3-nitrobenzamide
SMILESCOc1ccc(SCc2ccc(C(N)=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H14N2O4S/c1-21-12-4-6-13(7-5-12)22-9-11-3-2-10(15(16)18)8-14(11)17(19)20/h2-8H,9H2,1H3,(H2,16,18)
InChIKeyHQLLWUNDAIMDDS-UHFFFAOYSA-N
XLogP2.99
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-3-nitrobenzamide
CID 57169483
4-[(2-chlorophenyl)sulfanylmethyl]-3-nitrobenzamide
CID 27312029
3-[(4-methoxyphenyl)sulfanylmethyl]benzamide
CID 47172855
2-(4-carbamoyl-2-nitrophenyl)acetic acid
CID 4067270
4-(1-hydroxypropan-2-ylsulfanylmethyl)-3-nitrobenzamide
CID 112695510
4-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide
CID 27346965
4-[(1-ethylimidazol-2-yl)sulfanylmethyl]-3-nitrobenzamide
CID 25416403
4-(3-hydroxypropylsulfanylmethyl)-3-nitrobenzamide
CID 66128719
methyl 5-[(4-methoxyphenyl)sulfanylmethyl]-2-nitrobenzoate
CID 174441436
3-nitro-4-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzamide
CID 27355182
4-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanylmethyl)-3-nitrobenzamide
CID 24526913
5-[(4-methoxyphenyl)methylsulfanyl]-2-nitroaniline
CID 58010335

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)sulfanylmethyl]-3-nitrobenzamide?
The IUPAC name of 4-[(4-methoxyphenyl)sulfanylmethyl]-3-nitrobenzamide (CID 26971612) is 4-[(4-methoxyphenyl)sulfanylmethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-[(4-methoxyphenyl)sulfanylmethyl]-3-nitrobenzamide?
The canonical SMILES for 4-[(4-methoxyphenyl)sulfanylmethyl]-3-nitrobenzamide is COc1ccc(SCc2ccc(C(N)=O)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)sulfanylmethyl]-3-nitrobenzamide?
The InChIKey is HQLLWUNDAIMDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4S/c1-21-12-4-6-13(7-5-12)22-9-11-3-2-10(15(16)18)8-14(11)17(19)20/h2-8H,9H2,1H3,(H2,16,18).
What are the key properties of 4-[(4-methoxyphenyl)sulfanylmethyl]-3-nitrobenzamide?
4-[(4-methoxyphenyl)sulfanylmethyl]-3-nitrobenzamide has a molecular weight of 318.35 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)sulfanylmethyl]-3-nitrobenzamide is sourced from PubChem (CID 26971612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).