2-ethylsulfanyl-N-(4-methoxyphenyl)-4-nitrobenzamide

C16H16N2O4S — CID 579627

IUPAC2-ethylsulfanyl-N-(4-methoxyphenyl)-4-nitrobenzamide
SMILESCCSc1cc([N+](=O)[O-])ccc1C(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C16H16N2O4S/c1-3-23-15-10-12(18(20)21)6-9-14(15)16(19)17-11-4-7-13(22-2)8-5-11/h4-10H,3H2,1-2H3,(H,17,19)
InChIKeyVGRWDNRBRSKRCM-UHFFFAOYSA-N
MW332.38 g/mol
LogP3.97
Rot. Bonds6

About 2-ethylsulfanyl-N-(4-methoxyphenyl)-4-nitrobenzamide

2-ethylsulfanyl-N-(4-methoxyphenyl)-4-nitrobenzamide (PubChem CID 579627) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is 2-ethylsulfanyl-N-(4-methoxyphenyl)-4-nitrobenzamide.

Molecular Properties

Compound Name2-ethylsulfanyl-N-(4-methoxyphenyl)-4-nitrobenzamide
PubChem CID579627
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name2-ethylsulfanyl-N-(4-methoxyphenyl)-4-nitrobenzamide
SMILESCCSc1cc([N+](=O)[O-])ccc1C(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C16H16N2O4S/c1-3-23-15-10-12(18(20)21)6-9-14(15)16(19)17-11-4-7-13(22-2)8-5-11/h4-10H,3H2,1-2H3,(H,17,19)
InChIKeyVGRWDNRBRSKRCM-UHFFFAOYSA-N
XLogP3.97
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 53.97
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

2-iodo-N-(4-methoxyphenyl)-4-nitrobenzamide
CID 60619486
2-ethoxy-N-(4-methoxyphenyl)-5-nitrobenzamide
CID 141452154
N-(4-methoxyphenyl)-5-nitro-2-propan-2-yloxybenzamide
CID 139678187
N-(4-methoxyphenyl)-2-(methylamino)-5-nitrobenzamide
CID 4296283
N-(4-methoxyphenyl)-2-(4-nitrophenyl)sulfanylbenzamide
CID 2389976
2-chloro-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-5-nitrobenzamide
CID 26252770
N-(4-methoxyphenyl)-4-nitrobenzamide
CID 532159
2-hydroxy-5-methoxy-N-(4-nitrophenyl)benzamide
CID 10968180
N-(4-methoxyphenyl)-5-nitro-1-benzofuran-3-carboxamide
CID 23770327
5-methoxy-N-[4-[(5-methoxy-2-nitrobenzoyl)amino]phenyl]-2-nitrobenzamide
CID 131864696
(2S)-N-(4-methoxyphenyl)-2-(4-nitrophenyl)propanamide
CID 2111458
(2R)-N-(4-methoxyphenyl)-2-(4-nitrophenyl)propanamide
CID 2111459

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-N-(4-methoxyphenyl)-4-nitrobenzamide?
The IUPAC name of 2-ethylsulfanyl-N-(4-methoxyphenyl)-4-nitrobenzamide (CID 579627) is 2-ethylsulfanyl-N-(4-methoxyphenyl)-4-nitrobenzamide.
What is the SMILES notation for 2-ethylsulfanyl-N-(4-methoxyphenyl)-4-nitrobenzamide?
The canonical SMILES for 2-ethylsulfanyl-N-(4-methoxyphenyl)-4-nitrobenzamide is CCSc1cc([N+](=O)[O-])ccc1C(=O)Nc1ccc(OC)cc1.
What is the InChIKey of 2-ethylsulfanyl-N-(4-methoxyphenyl)-4-nitrobenzamide?
The InChIKey is VGRWDNRBRSKRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-3-23-15-10-12(18(20)21)6-9-14(15)16(19)17-11-4-7-13(22-2)8-5-11/h4-10H,3H2,1-2H3,(H,17,19).
What are the key properties of 2-ethylsulfanyl-N-(4-methoxyphenyl)-4-nitrobenzamide?
2-ethylsulfanyl-N-(4-methoxyphenyl)-4-nitrobenzamide has a molecular weight of 332.38 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-N-(4-methoxyphenyl)-4-nitrobenzamide is sourced from PubChem (CID 579627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).