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

C16H13ClN2O3S2 — CID 26379703

IUPAC4-chloro-N-[3-(1,3-dithiolan-2-yl)phenyl]-2-nitrobenzamide
SMILESO=C(Nc1cccc(C2SCCS2)c1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13ClN2O3S2/c17-11-4-5-13(14(9-11)19(21)22)15(20)18-12-3-1-2-10(8-12)16-23-6-7-24-16/h1-5,8-9,16H,6-7H2,(H,18,20)
InChIKeyMUXXZNIMOKFEPN-UHFFFAOYSA-N
MW380.88 g/mol
LogP4.98
Rot. Bonds4

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

4-chloro-N-[3-(1,3-dithiolan-2-yl)phenyl]-2-nitrobenzamide (PubChem CID 26379703) has the molecular formula C16H13ClN2O3S2 and a molecular weight of 380.88 g/mol. Its IUPAC name is 4-chloro-N-[3-(1,3-dithiolan-2-yl)phenyl]-2-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[3-(1,3-dithiolan-2-yl)phenyl]-2-nitrobenzamide
PubChem CID26379703
Molecular FormulaC16H13ClN2O3S2
Molecular Weight380.88 g/mol
Exact Mass380.01
IUPAC Name4-chloro-N-[3-(1,3-dithiolan-2-yl)phenyl]-2-nitrobenzamide
SMILESO=C(Nc1cccc(C2SCCS2)c1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13ClN2O3S2/c17-11-4-5-13(14(9-11)19(21)22)15(20)18-12-3-1-2-10(8-12)16-23-6-7-24-16/h1-5,8-9,16H,6-7H2,(H,18,20)
InChIKeyMUXXZNIMOKFEPN-UHFFFAOYSA-N
XLogP4.98
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 54.98
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-chloro-2-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 1105898
4-chloro-2-nitro-N-(3-propan-2-ylphenyl)benzamide
CID 9293301
4-chloro-N-naphthalen-2-yl-2-nitrobenzamide
CID 896015
N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylbenzamide
CID 27889252
2,4-dichloro-N-[4-(1,3-dithiolan-2-yl)phenyl]benzamide
CID 2819049
4-chloro-N-[4-[[4-[(4-chloro-2-nitrobenzoyl)amino]phenyl]methyl]phenyl]-2-nitrobenzamide
CID 4162132
4-chloro-N-(3-hydroxy-4-methylphenyl)-2-nitrobenzamide
CID 64793088
propyl 3-[(4-chloro-2-nitrobenzoyl)amino]benzoate
CID 19171818
N-[3-(1,3-dithiolan-2-yl)phenyl]-2-hydroxy-5-methylbenzamide
CID 51580161
4-chloro-N-(2,6-diethylphenyl)-2-nitrobenzamide
CID 3319431
N-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-2-nitrobenzamide
CID 34198576
5-chloro-2-nitro-N-phenylbenzamide
CID 4135938

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-(1,3-dithiolan-2-yl)phenyl]-2-nitrobenzamide?
The IUPAC name of 4-chloro-N-[3-(1,3-dithiolan-2-yl)phenyl]-2-nitrobenzamide (CID 26379703) is 4-chloro-N-[3-(1,3-dithiolan-2-yl)phenyl]-2-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[3-(1,3-dithiolan-2-yl)phenyl]-2-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[3-(1,3-dithiolan-2-yl)phenyl]-2-nitrobenzamide is O=C(Nc1cccc(C2SCCS2)c1)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-N-[3-(1,3-dithiolan-2-yl)phenyl]-2-nitrobenzamide?
The InChIKey is MUXXZNIMOKFEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O3S2/c17-11-4-5-13(14(9-11)19(21)22)15(20)18-12-3-1-2-10(8-12)16-23-6-7-24-16/h1-5,8-9,16H,6-7H2,(H,18,20).
What are the key properties of 4-chloro-N-[3-(1,3-dithiolan-2-yl)phenyl]-2-nitrobenzamide?
4-chloro-N-[3-(1,3-dithiolan-2-yl)phenyl]-2-nitrobenzamide has a molecular weight of 380.88 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-(1,3-dithiolan-2-yl)phenyl]-2-nitrobenzamide is sourced from PubChem (CID 26379703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).