2-chloro-4-(3,4-dimethylcyclohexyl)sulfonylaniline

C14H20ClNO2S — CID 81200947

IUPAC2-chloro-4-(3,4-dimethylcyclohexyl)sulfonylaniline
SMILESCC1CCC(S(=O)(=O)c2ccc(N)c(Cl)c2)CC1C
InChIInChI=1S/C14H20ClNO2S/c1-9-3-4-11(7-10(9)2)19(17,18)12-5-6-14(16)13(15)8-12/h5-6,8-11H,3-4,7,16H2,1-2H3
InChIKeyVTSAYFCLPQBRCA-UHFFFAOYSA-N
MW301.84 g/mol
LogP3.52
Rot. Bonds2

About 2-chloro-4-(3,4-dimethylcyclohexyl)sulfonylaniline

2-chloro-4-(3,4-dimethylcyclohexyl)sulfonylaniline (PubChem CID 81200947) has the molecular formula C14H20ClNO2S and a molecular weight of 301.84 g/mol. Its IUPAC name is 2-chloro-4-(3,4-dimethylcyclohexyl)sulfonylaniline.

Molecular Properties

Compound Name2-chloro-4-(3,4-dimethylcyclohexyl)sulfonylaniline
PubChem CID81200947
Molecular FormulaC14H20ClNO2S
Molecular Weight301.84 g/mol
Exact Mass301.09
IUPAC Name2-chloro-4-(3,4-dimethylcyclohexyl)sulfonylaniline
SMILESCC1CCC(S(=O)(=O)c2ccc(N)c(Cl)c2)CC1C
InChIInChI=1S/C14H20ClNO2S/c1-9-3-4-11(7-10(9)2)19(17,18)12-5-6-14(16)13(15)8-12/h5-6,8-11H,3-4,7,16H2,1-2H3
InChIKeyVTSAYFCLPQBRCA-UHFFFAOYSA-N
XLogP3.52
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.84
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3,4-dimethylcyclohexyl)sulfonylaniline?
The IUPAC name of 2-chloro-4-(3,4-dimethylcyclohexyl)sulfonylaniline (CID 81200947) is 2-chloro-4-(3,4-dimethylcyclohexyl)sulfonylaniline.
What is the SMILES notation for 2-chloro-4-(3,4-dimethylcyclohexyl)sulfonylaniline?
The canonical SMILES for 2-chloro-4-(3,4-dimethylcyclohexyl)sulfonylaniline is CC1CCC(S(=O)(=O)c2ccc(N)c(Cl)c2)CC1C.
What is the InChIKey of 2-chloro-4-(3,4-dimethylcyclohexyl)sulfonylaniline?
The InChIKey is VTSAYFCLPQBRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2S/c1-9-3-4-11(7-10(9)2)19(17,18)12-5-6-14(16)13(15)8-12/h5-6,8-11H,3-4,7,16H2,1-2H3.
What are the key properties of 2-chloro-4-(3,4-dimethylcyclohexyl)sulfonylaniline?
2-chloro-4-(3,4-dimethylcyclohexyl)sulfonylaniline has a molecular weight of 301.84 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3,4-dimethylcyclohexyl)sulfonylaniline is sourced from PubChem (CID 81200947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).