2,3-dichloro-N-(4-methylsulfanylbutyl)-5-nitrobenzamide

C12H14Cl2N2O3S — CID 107189461

IUPAC2,3-dichloro-N-(4-methylsulfanylbutyl)-5-nitrobenzamide
SMILESCSCCCCNC(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl
InChIInChI=1S/C12H14Cl2N2O3S/c1-20-5-3-2-4-15-12(17)9-6-8(16(18)19)7-10(13)11(9)14/h6-7H,2-5H2,1H3,(H,15,17)
InChIKeyNRVBTNRMQRFRHH-UHFFFAOYSA-N
MW337.23 g/mol
LogP3.77
Rot. Bonds7

About 2,3-dichloro-N-(4-methylsulfanylbutyl)-5-nitrobenzamide

2,3-dichloro-N-(4-methylsulfanylbutyl)-5-nitrobenzamide (PubChem CID 107189461) has the molecular formula C12H14Cl2N2O3S and a molecular weight of 337.23 g/mol. Its IUPAC name is 2,3-dichloro-N-(4-methylsulfanylbutyl)-5-nitrobenzamide.

Molecular Properties

Compound Name2,3-dichloro-N-(4-methylsulfanylbutyl)-5-nitrobenzamide
PubChem CID107189461
Molecular FormulaC12H14Cl2N2O3S
Molecular Weight337.23 g/mol
Exact Mass336.01
IUPAC Name2,3-dichloro-N-(4-methylsulfanylbutyl)-5-nitrobenzamide
SMILESCSCCCCNC(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl
InChIInChI=1S/C12H14Cl2N2O3S/c1-20-5-3-2-4-15-12(17)9-6-8(16(18)19)7-10(13)11(9)14/h6-7H,2-5H2,1H3,(H,15,17)
InChIKeyNRVBTNRMQRFRHH-UHFFFAOYSA-N
XLogP3.77
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.23
LogP ≤ 53.77
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

N-(3-aminopropyl)-2,3-dichloro-5-nitrobenzamide
CID 107188563
2,3-dichloro-N-hex-5-ynyl-5-nitrobenzamide
CID 106211244
2,3-dichloro-N-[3-(ethylamino)-3-oxopropyl]-5-nitrobenzamide
CID 107189376
2-amino-N-(3-methylsulfanylpropyl)-5-nitrobenzamide
CID 63961663
4-[(2,3-dichloro-5-nitrobenzoyl)amino]-2-methylbutanoic acid
CID 107186494
5-chloro-N-(4-methylsulfanylbutyl)-2-nitrobenzamide
CID 115635860
2,6-dichloro-N-(4-methylsulfanylbutyl)-4-nitroaniline
CID 106891691
2-chloro-N-(4-hydroxybutyl)-3,5-dinitrobenzamide
CID 86048453
2,3-dichloro-N-(2-hydroxy-3-methylbutyl)-5-nitrobenzamide
CID 107189473
2,3-dichloro-N-(2-ethyl-2-hydroxybutyl)-5-nitrobenzamide
CID 107189017
2-amino-N-(3-methylsulfanylpropyl)-5-nitropyridine-3-carboxamide
CID 113429986
2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-(4-methylsulfanylbutyl)-5-nitrobenzamide?
The IUPAC name of 2,3-dichloro-N-(4-methylsulfanylbutyl)-5-nitrobenzamide (CID 107189461) is 2,3-dichloro-N-(4-methylsulfanylbutyl)-5-nitrobenzamide.
What is the SMILES notation for 2,3-dichloro-N-(4-methylsulfanylbutyl)-5-nitrobenzamide?
The canonical SMILES for 2,3-dichloro-N-(4-methylsulfanylbutyl)-5-nitrobenzamide is CSCCCCNC(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl.
What is the InChIKey of 2,3-dichloro-N-(4-methylsulfanylbutyl)-5-nitrobenzamide?
The InChIKey is NRVBTNRMQRFRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O3S/c1-20-5-3-2-4-15-12(17)9-6-8(16(18)19)7-10(13)11(9)14/h6-7H,2-5H2,1H3,(H,15,17).
What are the key properties of 2,3-dichloro-N-(4-methylsulfanylbutyl)-5-nitrobenzamide?
2,3-dichloro-N-(4-methylsulfanylbutyl)-5-nitrobenzamide has a molecular weight of 337.23 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-(4-methylsulfanylbutyl)-5-nitrobenzamide is sourced from PubChem (CID 107189461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).