4-chloro-1-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,2-diamine

C12H18ClN3O2S — CID 43628743

IUPAC4-chloro-1-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,2-diamine
SMILESCS(=O)(=O)N1CCC(Nc2ccc(Cl)cc2N)CC1
InChIInChI=1S/C12H18ClN3O2S/c1-19(17,18)16-6-4-10(5-7-16)15-12-3-2-9(13)8-11(12)14/h2-3,8,10,15H,4-7,14H2,1H3
InChIKeyTWFZRPUPWNZZFI-UHFFFAOYSA-N
MW303.81 g/mol
LogP1.76
Rot. Bonds3

About 4-chloro-1-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,2-diamine

4-chloro-1-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,2-diamine (PubChem CID 43628743) has the molecular formula C12H18ClN3O2S and a molecular weight of 303.81 g/mol. Its IUPAC name is 4-chloro-1-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-1-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,2-diamine
PubChem CID43628743
Molecular FormulaC12H18ClN3O2S
Molecular Weight303.81 g/mol
Exact Mass303.08
IUPAC Name4-chloro-1-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,2-diamine
SMILESCS(=O)(=O)N1CCC(Nc2ccc(Cl)cc2N)CC1
InChIInChI=1S/C12H18ClN3O2S/c1-19(17,18)16-6-4-10(5-7-16)15-12-3-2-9(13)8-11(12)14/h2-3,8,10,15H,4-7,14H2,1H3
InChIKeyTWFZRPUPWNZZFI-UHFFFAOYSA-N
XLogP1.76
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,4-diamine
CID 43628754
3-fluoro-4-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,2,4-triamine
CID 142620981
4-(2-amino-4-chloroanilino)cyclohexan-1-ol
CID 18509767
7-chloro-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-4-amine
CID 24632856
2,5-dichloro-N-(1-methylsulfonylpiperidin-4-yl)benzamide
CID 108561587
2-methoxy-4-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,4-diamine
CID 63669829
2-amino-5-[(1-methylsulfonylpiperidin-4-yl)amino]benzonitrile
CID 115499159
4-chloro-1-N-(1,1-dioxothiolan-3-yl)benzene-1,2-diamine
CID 43115448
4-chloro-2-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline
CID 61126558
4-chloro-1-N-(cyclopropylsulfamoyl)benzene-1,2-diamine
CID 114804234
N-(2-methoxyphenyl)-1-methylsulfonylpiperidin-4-amine
CID 4270050
4-(1-methylsulfonylpiperidin-4-yl)oxyaniline
CID 90410534

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,2-diamine?
The IUPAC name of 4-chloro-1-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,2-diamine (CID 43628743) is 4-chloro-1-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-1-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,2-diamine?
The canonical SMILES for 4-chloro-1-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,2-diamine is CS(=O)(=O)N1CCC(Nc2ccc(Cl)cc2N)CC1.
What is the InChIKey of 4-chloro-1-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,2-diamine?
The InChIKey is TWFZRPUPWNZZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2S/c1-19(17,18)16-6-4-10(5-7-16)15-12-3-2-9(13)8-11(12)14/h2-3,8,10,15H,4-7,14H2,1H3.
What are the key properties of 4-chloro-1-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,2-diamine?
4-chloro-1-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,2-diamine has a molecular weight of 303.81 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,2-diamine is sourced from PubChem (CID 43628743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).