5-chloro-N-(4-methylsulfanylbutyl)-2-nitrobenzamide

C12H15ClN2O3S — CID 115635860

IUPAC5-chloro-N-(4-methylsulfanylbutyl)-2-nitrobenzamide
SMILESCSCCCCNC(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN2O3S/c1-19-7-3-2-6-14-12(16)10-8-9(13)4-5-11(10)15(17)18/h4-5,8H,2-3,6-7H2,1H3,(H,14,16)
InChIKeyFEMKYJLHTUVGKP-UHFFFAOYSA-N
MW302.78 g/mol
LogP3.12
Rot. Bonds7

About 5-chloro-N-(4-methylsulfanylbutyl)-2-nitrobenzamide

5-chloro-N-(4-methylsulfanylbutyl)-2-nitrobenzamide (PubChem CID 115635860) has the molecular formula C12H15ClN2O3S and a molecular weight of 302.78 g/mol. Its IUPAC name is 5-chloro-N-(4-methylsulfanylbutyl)-2-nitrobenzamide.

Molecular Properties

Compound Name5-chloro-N-(4-methylsulfanylbutyl)-2-nitrobenzamide
PubChem CID115635860
Molecular FormulaC12H15ClN2O3S
Molecular Weight302.78 g/mol
Exact Mass302.05
IUPAC Name5-chloro-N-(4-methylsulfanylbutyl)-2-nitrobenzamide
SMILESCSCCCCNC(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN2O3S/c1-19-7-3-2-6-14-12(16)10-8-9(13)4-5-11(10)15(17)18/h4-5,8H,2-3,6-7H2,1H3,(H,14,16)
InChIKeyFEMKYJLHTUVGKP-UHFFFAOYSA-N
XLogP3.12
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-decyl-2-nitrobenzamide
CID 4113586
5-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide
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2,6-difluoro-N-(4-methylsulfanylbutyl)-3-nitrobenzamide
CID 103740692
5-chloro-N-ethyl-2-nitrobenzamide
CID 3463536
5-[(5-chloro-2-nitrobenzoyl)amino]-2-methylpentanoic acid
CID 104682434
5-chloro-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzamide
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5-chloro-N-(3-chlorobutyl)-2-nitrobenzamide
CID 113272743
5-chloro-N-[3-(2-methylpropoxy)propyl]-2-nitrobenzamide
CID 60667505
5-chloro-N-[3-[ethyl(methylsulfonyl)amino]propyl]-2-nitrobenzamide
CID 60526996
2,3-dichloro-N-(4-methylsulfanylbutyl)-5-nitrobenzamide
CID 107189461
5-chloro-N-[2-[ethyl(methyl)amino]ethyl]-2-nitrobenzamide
CID 62641303
5-chloro-2-(ethylamino)-N-(5-methylsulfanylpentyl)benzamide
CID 103529986

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(4-methylsulfanylbutyl)-2-nitrobenzamide?
The IUPAC name of 5-chloro-N-(4-methylsulfanylbutyl)-2-nitrobenzamide (CID 115635860) is 5-chloro-N-(4-methylsulfanylbutyl)-2-nitrobenzamide.
What is the SMILES notation for 5-chloro-N-(4-methylsulfanylbutyl)-2-nitrobenzamide?
The canonical SMILES for 5-chloro-N-(4-methylsulfanylbutyl)-2-nitrobenzamide is CSCCCCNC(=O)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-N-(4-methylsulfanylbutyl)-2-nitrobenzamide?
The InChIKey is FEMKYJLHTUVGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3S/c1-19-7-3-2-6-14-12(16)10-8-9(13)4-5-11(10)15(17)18/h4-5,8H,2-3,6-7H2,1H3,(H,14,16).
What are the key properties of 5-chloro-N-(4-methylsulfanylbutyl)-2-nitrobenzamide?
5-chloro-N-(4-methylsulfanylbutyl)-2-nitrobenzamide has a molecular weight of 302.78 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(4-methylsulfanylbutyl)-2-nitrobenzamide is sourced from PubChem (CID 115635860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).