1-chloro-4-methoxycarbonyl-2-(4-methyl-N-sulfinoanilino)benzene

C15H14ClNO4S — CID 175039731

IUPAC1-chloro-4-methoxycarbonyl-2-(4-methyl-N-sulfinoanilino)benzene
SMILESCOC(=O)c1ccc(Cl)c(N(c2ccc(C)cc2)S(=O)O)c1
InChIInChI=1S/C15H14ClNO4S/c1-10-3-6-12(7-4-10)17(22(19)20)14-9-11(15(18)21-2)5-8-13(14)16/h3-9H,1-2H3,(H,19,20)
InChIKeyAVFYAAGLOXYPGD-UHFFFAOYSA-N
MW339.80 g/mol
LogP3.71
Rot. Bonds4

About 1-chloro-4-methoxycarbonyl-2-(4-methyl-N-sulfinoanilino)benzene

1-chloro-4-methoxycarbonyl-2-(4-methyl-N-sulfinoanilino)benzene (PubChem CID 175039731) has the molecular formula C15H14ClNO4S and a molecular weight of 339.80 g/mol. Its IUPAC name is 1-chloro-4-methoxycarbonyl-2-(4-methyl-N-sulfinoanilino)benzene.

Molecular Properties

Compound Name1-chloro-4-methoxycarbonyl-2-(4-methyl-N-sulfinoanilino)benzene
PubChem CID175039731
Molecular FormulaC15H14ClNO4S
Molecular Weight339.80 g/mol
Exact Mass339.03
IUPAC Name1-chloro-4-methoxycarbonyl-2-(4-methyl-N-sulfinoanilino)benzene
SMILESCOC(=O)c1ccc(Cl)c(N(c2ccc(C)cc2)S(=O)O)c1
InChIInChI=1S/C15H14ClNO4S/c1-10-3-6-12(7-4-10)17(22(19)20)14-9-11(15(18)21-2)5-8-13(14)16/h3-9H,1-2H3,(H,19,20)
InChIKeyAVFYAAGLOXYPGD-UHFFFAOYSA-N
XLogP3.71
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.80
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinoanilino)phenoxy]-2-methyl-1-(4-methyl-N-sulfinoanilino)benzene
CID 68671904
4-(3-chloro-4-nitrophenoxy)-2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)benzene
CID 68671944
methyl 3-[acetyl-[2-(4-methylanilino)-2-oxoethyl]amino]-4-chlorobenzoate
CID 113176551
methyl 4-(N-(4-methoxycarbonylphenyl)-4-methylanilino)benzoate
CID 102198007
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
2-chloro-5-(2-methoxy-4-methoxycarbonyl-N-sulfinoanilino)-1,3-benzothiazole
CID 175564425
methyl 4-chloro-3-hydroxybenzoate
CID 11819787
methyl 3-(N,4-dimethylanilino)benzoate
CID 11644561
methyl 4-chloro-3-[[(2R)-2-(4-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate
CID 1248288
1-amino-2-(ethylamino)-4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinoanilino)phenoxy]benzene
CID 68671220
2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)-4-[4-(4-methyl-N-sulfinoanilino)-3-propoxyphenoxy]benzene
CID 68671429

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-methoxycarbonyl-2-(4-methyl-N-sulfinoanilino)benzene?
The IUPAC name of 1-chloro-4-methoxycarbonyl-2-(4-methyl-N-sulfinoanilino)benzene (CID 175039731) is 1-chloro-4-methoxycarbonyl-2-(4-methyl-N-sulfinoanilino)benzene.
What is the SMILES notation for 1-chloro-4-methoxycarbonyl-2-(4-methyl-N-sulfinoanilino)benzene?
The canonical SMILES for 1-chloro-4-methoxycarbonyl-2-(4-methyl-N-sulfinoanilino)benzene is COC(=O)c1ccc(Cl)c(N(c2ccc(C)cc2)S(=O)O)c1.
What is the InChIKey of 1-chloro-4-methoxycarbonyl-2-(4-methyl-N-sulfinoanilino)benzene?
The InChIKey is AVFYAAGLOXYPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO4S/c1-10-3-6-12(7-4-10)17(22(19)20)14-9-11(15(18)21-2)5-8-13(14)16/h3-9H,1-2H3,(H,19,20).
What are the key properties of 1-chloro-4-methoxycarbonyl-2-(4-methyl-N-sulfinoanilino)benzene?
1-chloro-4-methoxycarbonyl-2-(4-methyl-N-sulfinoanilino)benzene has a molecular weight of 339.80 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-methoxycarbonyl-2-(4-methyl-N-sulfinoanilino)benzene is sourced from PubChem (CID 175039731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).