3-chloro-2-(1-methylsulfanylbutan-2-ylamino)-5-nitrobenzoic acid

C12H15ClN2O4S — CID 107191272

IUPAC3-chloro-2-(1-methylsulfanylbutan-2-ylamino)-5-nitrobenzoic acid
SMILESCCC(CSC)Nc1c(Cl)cc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C12H15ClN2O4S/c1-3-7(6-20-2)14-11-9(12(16)17)4-8(15(18)19)5-10(11)13/h4-5,7,14H,3,6H2,1-2H3,(H,16,17)
InChIKeyQPPCXVBYFVIEDA-UHFFFAOYSA-N
MW318.78 g/mol
LogP3.50
Rot. Bonds7

About 3-chloro-2-(1-methylsulfanylbutan-2-ylamino)-5-nitrobenzoic acid

3-chloro-2-(1-methylsulfanylbutan-2-ylamino)-5-nitrobenzoic acid (PubChem CID 107191272) has the molecular formula C12H15ClN2O4S and a molecular weight of 318.78 g/mol. Its IUPAC name is 3-chloro-2-(1-methylsulfanylbutan-2-ylamino)-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-chloro-2-(1-methylsulfanylbutan-2-ylamino)-5-nitrobenzoic acid
PubChem CID107191272
Molecular FormulaC12H15ClN2O4S
Molecular Weight318.78 g/mol
Exact Mass318.04
IUPAC Name3-chloro-2-(1-methylsulfanylbutan-2-ylamino)-5-nitrobenzoic acid
SMILESCCC(CSC)Nc1c(Cl)cc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C12H15ClN2O4S/c1-3-7(6-20-2)14-11-9(12(16)17)4-8(15(18)19)5-10(11)13/h4-5,7,14H,3,6H2,1-2H3,(H,16,17)
InChIKeyQPPCXVBYFVIEDA-UHFFFAOYSA-N
XLogP3.50
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.78
LogP ≤ 53.50
H-Bond Donors ≤ 52
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

3-(2,6-dichloro-4-nitroanilino)pentanoic acid
CID 106891196
3-chloro-2-(3-methylbutan-2-ylamino)-5-nitrobenzoic acid
CID 107190010
2-chloro-N-(1-methylsulfanylbutan-2-yl)-5-nitrobenzamide
CID 113351028
3-chloro-2-(2-methylpentan-2-ylamino)-5-nitrobenzoic acid
CID 107191220
3-chloro-2-(2-methylprop-2-enylamino)-5-nitrobenzoic acid
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3-chloro-5-nitro-2-(1-thiophen-2-ylethylamino)benzoic acid
CID 107190097
2,6-dichloro-N-hex-5-yn-3-yl-4-nitroaniline
CID 106891685
3-chloro-2-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitrobenzoic acid
CID 107190064
3-chloro-2-(3-hydroxypropylamino)-5-nitrobenzoic acid
CID 107190606
3-chloro-2-[(4-hydroxy-2-methylbutan-2-yl)amino]-5-nitrobenzoic acid
CID 107191304
3-chloro-2-[(2-hydroxy-3-methoxypropyl)amino]-5-nitrobenzoic acid
CID 107190798
3-chloro-2-(4-chloroanilino)-5-nitrobenzoic acid
CID 107189886

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(1-methylsulfanylbutan-2-ylamino)-5-nitrobenzoic acid?
The IUPAC name of 3-chloro-2-(1-methylsulfanylbutan-2-ylamino)-5-nitrobenzoic acid (CID 107191272) is 3-chloro-2-(1-methylsulfanylbutan-2-ylamino)-5-nitrobenzoic acid.
What is the SMILES notation for 3-chloro-2-(1-methylsulfanylbutan-2-ylamino)-5-nitrobenzoic acid?
The canonical SMILES for 3-chloro-2-(1-methylsulfanylbutan-2-ylamino)-5-nitrobenzoic acid is CCC(CSC)Nc1c(Cl)cc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 3-chloro-2-(1-methylsulfanylbutan-2-ylamino)-5-nitrobenzoic acid?
The InChIKey is QPPCXVBYFVIEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4S/c1-3-7(6-20-2)14-11-9(12(16)17)4-8(15(18)19)5-10(11)13/h4-5,7,14H,3,6H2,1-2H3,(H,16,17).
What are the key properties of 3-chloro-2-(1-methylsulfanylbutan-2-ylamino)-5-nitrobenzoic acid?
3-chloro-2-(1-methylsulfanylbutan-2-ylamino)-5-nitrobenzoic acid has a molecular weight of 318.78 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(1-methylsulfanylbutan-2-ylamino)-5-nitrobenzoic acid is sourced from PubChem (CID 107191272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).