4-chloro-2-N-methyl-2-N-[(1-methylsulfonylpiperidin-3-yl)methyl]benzene-1,2-diamine

C14H22ClN3O2S — CID 107466123

IUPAC4-chloro-2-N-methyl-2-N-[(1-methylsulfonylpiperidin-3-yl)methyl]benzene-1,2-diamine
SMILESCN(CC1CCCN(S(C)(=O)=O)C1)c1cc(Cl)ccc1N
InChIInChI=1S/C14H22ClN3O2S/c1-17(14-8-12(15)5-6-13(14)16)9-11-4-3-7-18(10-11)21(2,19)20/h5-6,8,11H,3-4,7,9-10,16H2,1-2H3
InChIKeyILCXDTGEWSBGRI-UHFFFAOYSA-N
MW331.87 g/mol
LogP2.03
Rot. Bonds4

About 4-chloro-2-N-methyl-2-N-[(1-methylsulfonylpiperidin-3-yl)methyl]benzene-1,2-diamine

4-chloro-2-N-methyl-2-N-[(1-methylsulfonylpiperidin-3-yl)methyl]benzene-1,2-diamine (PubChem CID 107466123) has the molecular formula C14H22ClN3O2S and a molecular weight of 331.87 g/mol. Its IUPAC name is 4-chloro-2-N-methyl-2-N-[(1-methylsulfonylpiperidin-3-yl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-2-N-methyl-2-N-[(1-methylsulfonylpiperidin-3-yl)methyl]benzene-1,2-diamine
PubChem CID107466123
Molecular FormulaC14H22ClN3O2S
Molecular Weight331.87 g/mol
Exact Mass331.11
IUPAC Name4-chloro-2-N-methyl-2-N-[(1-methylsulfonylpiperidin-3-yl)methyl]benzene-1,2-diamine
SMILESCN(CC1CCCN(S(C)(=O)=O)C1)c1cc(Cl)ccc1N
InChIInChI=1S/C14H22ClN3O2S/c1-17(14-8-12(15)5-6-13(14)16)9-11-4-3-7-18(10-11)21(2,19)20/h5-6,8,11H,3-4,7,9-10,16H2,1-2H3
InChIKeyILCXDTGEWSBGRI-UHFFFAOYSA-N
XLogP2.03
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-1-[(1-methylsulfonylpiperidin-3-yl)methyl]indole
CID 116623347
1-(2,5-dichlorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
CID 105011096
2-[methyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]cyclohexan-1-ol
CID 102636407
N-(2-amino-5-chlorophenyl)-N-methylpyrrolidine-1-sulfonamide
CID 107465924
N-[(5-chloro-2-fluorophenyl)methyl]-N-methyl-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]methanamine
CID 124855046
2-(3-chlorophenyl)-3-(1-methylsulfonylpiperidin-3-yl)propan-1-amine
CID 79619905
2-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline
CID 79613338
1-(3-chloro-4-fluorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
CID 79612155
3-[3-chloro-2-(3-chlorophenyl)propyl]-1-methylsulfonylpiperidine
CID 79620403
N-[(4-chlorophenyl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine
CID 79604875
1-(4-chloro-2-ethylphenyl)-3-[[(3R)-1-methylsulfonylpiperidin-3-yl]methyl]urea
CID 126445081
1-(4-chlorophenyl)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-one
CID 79611252

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-N-methyl-2-N-[(1-methylsulfonylpiperidin-3-yl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-chloro-2-N-methyl-2-N-[(1-methylsulfonylpiperidin-3-yl)methyl]benzene-1,2-diamine (CID 107466123) is 4-chloro-2-N-methyl-2-N-[(1-methylsulfonylpiperidin-3-yl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-2-N-methyl-2-N-[(1-methylsulfonylpiperidin-3-yl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-chloro-2-N-methyl-2-N-[(1-methylsulfonylpiperidin-3-yl)methyl]benzene-1,2-diamine is CN(CC1CCCN(S(C)(=O)=O)C1)c1cc(Cl)ccc1N.
What is the InChIKey of 4-chloro-2-N-methyl-2-N-[(1-methylsulfonylpiperidin-3-yl)methyl]benzene-1,2-diamine?
The InChIKey is ILCXDTGEWSBGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O2S/c1-17(14-8-12(15)5-6-13(14)16)9-11-4-3-7-18(10-11)21(2,19)20/h5-6,8,11H,3-4,7,9-10,16H2,1-2H3.
What are the key properties of 4-chloro-2-N-methyl-2-N-[(1-methylsulfonylpiperidin-3-yl)methyl]benzene-1,2-diamine?
4-chloro-2-N-methyl-2-N-[(1-methylsulfonylpiperidin-3-yl)methyl]benzene-1,2-diamine has a molecular weight of 331.87 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-N-methyl-2-N-[(1-methylsulfonylpiperidin-3-yl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 107466123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).