2-chloro-N-(1-methylsulfanylbutan-2-yl)-5-nitrobenzamide

C12H15ClN2O3S — CID 113351028

IUPAC2-chloro-N-(1-methylsulfanylbutan-2-yl)-5-nitrobenzamide
SMILESCCC(CSC)NC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H15ClN2O3S/c1-3-8(7-19-2)14-12(16)10-6-9(15(17)18)4-5-11(10)13/h4-6,8H,3,7H2,1-2H3,(H,14,16)
InChIKeyIZHSANUCKSZBAJ-UHFFFAOYSA-N
MW302.78 g/mol
LogP3.12
Rot. Bonds6

About 2-chloro-N-(1-methylsulfanylbutan-2-yl)-5-nitrobenzamide

2-chloro-N-(1-methylsulfanylbutan-2-yl)-5-nitrobenzamide (PubChem CID 113351028) has the molecular formula C12H15ClN2O3S and a molecular weight of 302.78 g/mol. Its IUPAC name is 2-chloro-N-(1-methylsulfanylbutan-2-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(1-methylsulfanylbutan-2-yl)-5-nitrobenzamide
PubChem CID113351028
Molecular FormulaC12H15ClN2O3S
Molecular Weight302.78 g/mol
Exact Mass302.05
IUPAC Name2-chloro-N-(1-methylsulfanylbutan-2-yl)-5-nitrobenzamide
SMILESCCC(CSC)NC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H15ClN2O3S/c1-3-8(7-19-2)14-12(16)10-6-9(15(17)18)4-5-11(10)13/h4-6,8H,3,7H2,1-2H3,(H,14,16)
InChIKeyIZHSANUCKSZBAJ-UHFFFAOYSA-N
XLogP3.12
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-butan-2-yl]-2-chloro-5-nitrobenzamide
CID 40537964
2-chloro-N-(1-hydroxypropan-2-yl)-5-nitrobenzamide
CID 43419368
2-chloro-N-[(2R)-3-methylbutan-2-yl]-5-nitrobenzamide
CID 28826019
N-hexan-3-yl-2-iodo-5-nitrobenzamide
CID 62046048
2-bromo-N-[(2R)-1-hydroxybutan-2-yl]-5-nitrobenzamide
CID 94056788
2,3-dichloro-N-[(2R)-1-hydroxybutan-2-yl]-5-nitrobenzamide
CID 107191756
4,5-difluoro-N-(1-methylsulfanylbutan-2-yl)-2-nitrobenzamide
CID 115902025
3-chloro-2-(1-methylsulfanylbutan-2-ylamino)-5-nitrobenzoic acid
CID 107191272
2-chloro-N-[1-(4-ethoxyphenyl)ethyl]-5-nitrobenzamide
CID 46763777
2-chloro-3,5-dinitro-N-pentan-3-ylbenzamide
CID 3278341
2-chloro-N-(1,3-dihydroxypropan-2-yl)-4-nitrobenzamide
CID 65312867
butan-2-yl 2-chloro-5-nitrobenzoate
CID 63841314

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-methylsulfanylbutan-2-yl)-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-(1-methylsulfanylbutan-2-yl)-5-nitrobenzamide (CID 113351028) is 2-chloro-N-(1-methylsulfanylbutan-2-yl)-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(1-methylsulfanylbutan-2-yl)-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(1-methylsulfanylbutan-2-yl)-5-nitrobenzamide is CCC(CSC)NC(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-N-(1-methylsulfanylbutan-2-yl)-5-nitrobenzamide?
The InChIKey is IZHSANUCKSZBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3S/c1-3-8(7-19-2)14-12(16)10-6-9(15(17)18)4-5-11(10)13/h4-6,8H,3,7H2,1-2H3,(H,14,16).
What are the key properties of 2-chloro-N-(1-methylsulfanylbutan-2-yl)-5-nitrobenzamide?
2-chloro-N-(1-methylsulfanylbutan-2-yl)-5-nitrobenzamide has a molecular weight of 302.78 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-methylsulfanylbutan-2-yl)-5-nitrobenzamide is sourced from PubChem (CID 113351028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).