N-[3-(1,3-dithiolan-2-yl)phenyl]-4-methoxy-3-nitrobenzamide

C17H16N2O4S2 — CID 27889296

IUPACN-[3-(1,3-dithiolan-2-yl)phenyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2cccc(C3SCCS3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16N2O4S2/c1-23-15-6-5-11(10-14(15)19(21)22)16(20)18-13-4-2-3-12(9-13)17-24-7-8-25-17/h2-6,9-10,17H,7-8H2,1H3,(H,18,20)
InChIKeyFSZRQFZTLSJNSE-UHFFFAOYSA-N
MW376.46 g/mol
LogP4.33
Rot. Bonds5

About N-[3-(1,3-dithiolan-2-yl)phenyl]-4-methoxy-3-nitrobenzamide

N-[3-(1,3-dithiolan-2-yl)phenyl]-4-methoxy-3-nitrobenzamide (PubChem CID 27889296) has the molecular formula C17H16N2O4S2 and a molecular weight of 376.46 g/mol. Its IUPAC name is N-[3-(1,3-dithiolan-2-yl)phenyl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(1,3-dithiolan-2-yl)phenyl]-4-methoxy-3-nitrobenzamide
PubChem CID27889296
Molecular FormulaC17H16N2O4S2
Molecular Weight376.46 g/mol
Exact Mass376.06
IUPAC NameN-[3-(1,3-dithiolan-2-yl)phenyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2cccc(C3SCCS3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16N2O4S2/c1-23-15-6-5-11(10-14(15)19(21)22)16(20)18-13-4-2-3-12(9-13)17-24-7-8-25-17/h2-6,9-10,17H,7-8H2,1H3,(H,18,20)
InChIKeyFSZRQFZTLSJNSE-UHFFFAOYSA-N
XLogP4.33
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(dimethylamino)-N-[3-(1,3-dithian-2-yl)phenyl]-3-nitrobenzamide
CID 27843009
3-(cyclopropylsulfamoyl)-N-[3-(1,3-dithiolan-2-yl)phenyl]-4-methoxybenzamide
CID 26381192
N-(3-bromo-4-methoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 3533545
N-[3-(diethylcarbamoyl)phenyl]-4-methoxy-3-nitrobenzamide
CID 26712704
N-(4-methoxy-3-nitrophenyl)-3-nitrobenzamide
CID 2307230
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4-methoxy-3-nitrobenzamide
CID 56508343
N-(4-methoxy-3-nitrophenyl)-1,3-benzodioxole-5-carboxamide
CID 2205336
N-[[3-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-4-methoxy-3-nitrobenzamide
CID 5034747
N-(3-iodo-4-methylphenyl)-4-methoxy-3-nitrobenzamide
CID 7758932
N-(3,4-diethoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 1265698
N-[(3-acetylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide
CID 1139342
4-methoxy-3-nitro-N-(2-phenylbenzotriazol-5-yl)benzamide
CID 1095350

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-dithiolan-2-yl)phenyl]-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-[3-(1,3-dithiolan-2-yl)phenyl]-4-methoxy-3-nitrobenzamide (CID 27889296) is N-[3-(1,3-dithiolan-2-yl)phenyl]-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-[3-(1,3-dithiolan-2-yl)phenyl]-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-[3-(1,3-dithiolan-2-yl)phenyl]-4-methoxy-3-nitrobenzamide is COc1ccc(C(=O)Nc2cccc(C3SCCS3)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[3-(1,3-dithiolan-2-yl)phenyl]-4-methoxy-3-nitrobenzamide?
The InChIKey is FSZRQFZTLSJNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S2/c1-23-15-6-5-11(10-14(15)19(21)22)16(20)18-13-4-2-3-12(9-13)17-24-7-8-25-17/h2-6,9-10,17H,7-8H2,1H3,(H,18,20).
What are the key properties of N-[3-(1,3-dithiolan-2-yl)phenyl]-4-methoxy-3-nitrobenzamide?
N-[3-(1,3-dithiolan-2-yl)phenyl]-4-methoxy-3-nitrobenzamide has a molecular weight of 376.46 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-dithiolan-2-yl)phenyl]-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 27889296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).