1-N-(3-chloro-4-methoxyphenyl)-4-methylsulfonylbenzene-1,2-diamine

C14H15ClN2O3S — CID 43448023

IUPAC1-N-(3-chloro-4-methoxyphenyl)-4-methylsulfonylbenzene-1,2-diamine
SMILESCOc1ccc(Nc2ccc(S(C)(=O)=O)cc2N)cc1Cl
InChIInChI=1S/C14H15ClN2O3S/c1-20-14-6-3-9(7-11(14)15)17-13-5-4-10(8-12(13)16)21(2,18)19/h3-8,17H,16H2,1-2H3
InChIKeyGDVYIDXJCNKXCG-UHFFFAOYSA-N
MW326.81 g/mol
LogP3.08
Rot. Bonds4

About 1-N-(3-chloro-4-methoxyphenyl)-4-methylsulfonylbenzene-1,2-diamine

1-N-(3-chloro-4-methoxyphenyl)-4-methylsulfonylbenzene-1,2-diamine (PubChem CID 43448023) has the molecular formula C14H15ClN2O3S and a molecular weight of 326.81 g/mol. Its IUPAC name is 1-N-(3-chloro-4-methoxyphenyl)-4-methylsulfonylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(3-chloro-4-methoxyphenyl)-4-methylsulfonylbenzene-1,2-diamine
PubChem CID43448023
Molecular FormulaC14H15ClN2O3S
Molecular Weight326.81 g/mol
Exact Mass326.05
IUPAC Name1-N-(3-chloro-4-methoxyphenyl)-4-methylsulfonylbenzene-1,2-diamine
SMILESCOc1ccc(Nc2ccc(S(C)(=O)=O)cc2N)cc1Cl
InChIInChI=1S/C14H15ClN2O3S/c1-20-14-6-3-9(7-11(14)15)17-13-5-4-10(8-12(13)16)21(2,18)19/h3-8,17H,16H2,1-2H3
InChIKeyGDVYIDXJCNKXCG-UHFFFAOYSA-N
XLogP3.08
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-N-(3,4-dichlorophenyl)-4-methylsulfonylbenzene-1,2-diamine
CID 43448039
1-N-(3-fluoro-4-methoxyphenyl)-4-methylsulfonylbenzene-1,2-diamine
CID 43448114
2-N-(3-chloro-4-methoxyphenyl)-4,5-dimethoxybenzene-1,2-diamine
CID 83004208
1-N-(3,5-dimethylphenyl)-4-methylsulfonylbenzene-1,2-diamine
CID 43448062
4-N-(3-chloro-4-methoxyphenyl)-2-methoxybenzene-1,4-diamine
CID 55233537
1-N-(3-chloro-4-methoxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103589840
3-amino-4-(3-chloro-4-methoxyanilino)-N-propylbenzamide
CID 100631228
1-N-(3-chloro-4-methoxyphenyl)-2-fluoro-5-methoxybenzene-1,4-diamine
CID 107258678
1-N-(5-bromo-2-chlorophenyl)-4-methylsulfonylbenzene-1,2-diamine
CID 62914121
3-N-(3-chloro-4-methoxyphenyl)-4-methylbenzene-1,3-diamine
CID 55091841
4-iodo-1-N-(4-methylsulfonylphenyl)benzene-1,2-diamine
CID 66066064
N-(3-chloro-4-methoxyphenyl)-4-hydrazinylbenzenesulfonamide
CID 43454822

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-chloro-4-methoxyphenyl)-4-methylsulfonylbenzene-1,2-diamine?
The IUPAC name of 1-N-(3-chloro-4-methoxyphenyl)-4-methylsulfonylbenzene-1,2-diamine (CID 43448023) is 1-N-(3-chloro-4-methoxyphenyl)-4-methylsulfonylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-(3-chloro-4-methoxyphenyl)-4-methylsulfonylbenzene-1,2-diamine?
The canonical SMILES for 1-N-(3-chloro-4-methoxyphenyl)-4-methylsulfonylbenzene-1,2-diamine is COc1ccc(Nc2ccc(S(C)(=O)=O)cc2N)cc1Cl.
What is the InChIKey of 1-N-(3-chloro-4-methoxyphenyl)-4-methylsulfonylbenzene-1,2-diamine?
The InChIKey is GDVYIDXJCNKXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3S/c1-20-14-6-3-9(7-11(14)15)17-13-5-4-10(8-12(13)16)21(2,18)19/h3-8,17H,16H2,1-2H3.
What are the key properties of 1-N-(3-chloro-4-methoxyphenyl)-4-methylsulfonylbenzene-1,2-diamine?
1-N-(3-chloro-4-methoxyphenyl)-4-methylsulfonylbenzene-1,2-diamine has a molecular weight of 326.81 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-chloro-4-methoxyphenyl)-4-methylsulfonylbenzene-1,2-diamine is sourced from PubChem (CID 43448023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).