N,N-dimethyl-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide

C16H16N2O3S — CID 1475007

IUPACN,N-dimethyl-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
SMILESCc1ccc(Sc2ccc(C(=O)N(C)C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H16N2O3S/c1-11-4-7-13(8-5-11)22-15-9-6-12(16(19)17(2)3)10-14(15)18(20)21/h4-10H,1-3H3
InChIKeyYDYNEEMBSYFRRO-UHFFFAOYSA-N
MW316.38 g/mol
LogP3.76
Rot. Bonds4

About N,N-dimethyl-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide

N,N-dimethyl-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide (PubChem CID 1475007) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is N,N-dimethyl-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide.

Molecular Properties

Compound NameN,N-dimethyl-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
PubChem CID1475007
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC NameN,N-dimethyl-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
SMILESCc1ccc(Sc2ccc(C(=O)N(C)C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H16N2O3S/c1-11-4-7-13(8-5-11)22-15-9-6-12(16(19)17(2)3)10-14(15)18(20)21/h4-10H,1-3H3
InChIKeyYDYNEEMBSYFRRO-UHFFFAOYSA-N
XLogP3.76
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide?
The IUPAC name of N,N-dimethyl-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide (CID 1475007) is N,N-dimethyl-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide.
What is the SMILES notation for N,N-dimethyl-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide?
The canonical SMILES for N,N-dimethyl-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide is Cc1ccc(Sc2ccc(C(=O)N(C)C)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N,N-dimethyl-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide?
The InChIKey is YDYNEEMBSYFRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-11-4-7-13(8-5-11)22-15-9-6-12(16(19)17(2)3)10-14(15)18(20)21/h4-10H,1-3H3.
What are the key properties of N,N-dimethyl-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide?
N,N-dimethyl-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide has a molecular weight of 316.38 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide is sourced from PubChem (CID 1475007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).