2-chloro-1-N,1-N-dimethyl-4-N-(2-methylsulfonylcyclopentyl)benzene-1,4-diamine

C14H21ClN2O2S — CID 65046253

IUPAC2-chloro-1-N,1-N-dimethyl-4-N-(2-methylsulfonylcyclopentyl)benzene-1,4-diamine
SMILESCN(C)c1ccc(NC2CCCC2S(C)(=O)=O)cc1Cl
InChIInChI=1S/C14H21ClN2O2S/c1-17(2)13-8-7-10(9-11(13)15)16-12-5-4-6-14(12)20(3,18)19/h7-9,12,14,16H,4-6H2,1-3H3
InChIKeyPVGZHWFCZZJOIU-UHFFFAOYSA-N
MW316.85 g/mol
LogP2.78
Rot. Bonds4

About 2-chloro-1-N,1-N-dimethyl-4-N-(2-methylsulfonylcyclopentyl)benzene-1,4-diamine

2-chloro-1-N,1-N-dimethyl-4-N-(2-methylsulfonylcyclopentyl)benzene-1,4-diamine (PubChem CID 65046253) has the molecular formula C14H21ClN2O2S and a molecular weight of 316.85 g/mol. Its IUPAC name is 2-chloro-1-N,1-N-dimethyl-4-N-(2-methylsulfonylcyclopentyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-1-N,1-N-dimethyl-4-N-(2-methylsulfonylcyclopentyl)benzene-1,4-diamine
PubChem CID65046253
Molecular FormulaC14H21ClN2O2S
Molecular Weight316.85 g/mol
Exact Mass316.10
IUPAC Name2-chloro-1-N,1-N-dimethyl-4-N-(2-methylsulfonylcyclopentyl)benzene-1,4-diamine
SMILESCN(C)c1ccc(NC2CCCC2S(C)(=O)=O)cc1Cl
InChIInChI=1S/C14H21ClN2O2S/c1-17(2)13-8-7-10(9-11(13)15)16-12-5-4-6-14(12)20(3,18)19/h7-9,12,14,16H,4-6H2,1-3H3
InChIKeyPVGZHWFCZZJOIU-UHFFFAOYSA-N
XLogP2.78
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.85
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-N,1-N-dimethyl-4-N-(2-methylsulfonylcyclopentyl)benzene-1,4-diamine?
The IUPAC name of 2-chloro-1-N,1-N-dimethyl-4-N-(2-methylsulfonylcyclopentyl)benzene-1,4-diamine (CID 65046253) is 2-chloro-1-N,1-N-dimethyl-4-N-(2-methylsulfonylcyclopentyl)benzene-1,4-diamine.
What is the SMILES notation for 2-chloro-1-N,1-N-dimethyl-4-N-(2-methylsulfonylcyclopentyl)benzene-1,4-diamine?
The canonical SMILES for 2-chloro-1-N,1-N-dimethyl-4-N-(2-methylsulfonylcyclopentyl)benzene-1,4-diamine is CN(C)c1ccc(NC2CCCC2S(C)(=O)=O)cc1Cl.
What is the InChIKey of 2-chloro-1-N,1-N-dimethyl-4-N-(2-methylsulfonylcyclopentyl)benzene-1,4-diamine?
The InChIKey is PVGZHWFCZZJOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2S/c1-17(2)13-8-7-10(9-11(13)15)16-12-5-4-6-14(12)20(3,18)19/h7-9,12,14,16H,4-6H2,1-3H3.
What are the key properties of 2-chloro-1-N,1-N-dimethyl-4-N-(2-methylsulfonylcyclopentyl)benzene-1,4-diamine?
2-chloro-1-N,1-N-dimethyl-4-N-(2-methylsulfonylcyclopentyl)benzene-1,4-diamine has a molecular weight of 316.85 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-N,1-N-dimethyl-4-N-(2-methylsulfonylcyclopentyl)benzene-1,4-diamine is sourced from PubChem (CID 65046253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).