2-chloro-4-(2-ethylazepan-1-yl)sulfonylaniline

C14H21ClN2O2S — CID 104690556

IUPAC2-chloro-4-(2-ethylazepan-1-yl)sulfonylaniline
SMILESCCC1CCCCCN1S(=O)(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C14H21ClN2O2S/c1-2-11-6-4-3-5-9-17(11)20(18,19)12-7-8-14(16)13(15)10-12/h7-8,10-11H,2-6,9,16H2,1H3
InChIKeyQSGGUWUEKLMDJO-UHFFFAOYSA-N
MW316.85 g/mol
LogP3.27
Rot. Bonds3

About 2-chloro-4-(2-ethylazepan-1-yl)sulfonylaniline

2-chloro-4-(2-ethylazepan-1-yl)sulfonylaniline (PubChem CID 104690556) has the molecular formula C14H21ClN2O2S and a molecular weight of 316.85 g/mol. Its IUPAC name is 2-chloro-4-(2-ethylazepan-1-yl)sulfonylaniline.

Molecular Properties

Compound Name2-chloro-4-(2-ethylazepan-1-yl)sulfonylaniline
PubChem CID104690556
Molecular FormulaC14H21ClN2O2S
Molecular Weight316.85 g/mol
Exact Mass316.10
IUPAC Name2-chloro-4-(2-ethylazepan-1-yl)sulfonylaniline
SMILESCCC1CCCCCN1S(=O)(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C14H21ClN2O2S/c1-2-11-6-4-3-5-9-17(11)20(18,19)12-7-8-14(16)13(15)10-12/h7-8,10-11H,2-6,9,16H2,1H3
InChIKeyQSGGUWUEKLMDJO-UHFFFAOYSA-N
XLogP3.27
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.85
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-(2-ethylpyrrolidin-1-yl)sulfonylaniline
CID 113288410
4-(2-ethylazepan-1-yl)sulfonyl-2-fluoroaniline
CID 104688737
2-chloro-4-(2-ethylazepan-1-yl)sulfonylbenzonitrile
CID 115642626
5-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylaniline
CID 54883049
(2S)-1-(4-chloro-3-methoxyphenyl)sulfonyl-2-ethylpiperidine
CID 7177581
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-2-chloroaniline
CID 115329759
2-chloro-4-(2-cyclopentylpyrrolidin-1-yl)sulfonylaniline
CID 115329975
3-(2-ethylpiperidin-1-yl)sulfonylbenzenesulfonyl chloride
CID 43266562
5-chloro-3-(2-ethylazepan-1-yl)sulfonyl-2-methylaniline
CID 114380157
(2R)-2-ethyl-1-(3-nitrophenyl)sulfonylpiperidine
CID 7324167
2-ethyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 2787058
1-(3-chlorophenyl)sulfonyl-2-ethylpyrrolidine
CID 110604704

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-ethylazepan-1-yl)sulfonylaniline?
The IUPAC name of 2-chloro-4-(2-ethylazepan-1-yl)sulfonylaniline (CID 104690556) is 2-chloro-4-(2-ethylazepan-1-yl)sulfonylaniline.
What is the SMILES notation for 2-chloro-4-(2-ethylazepan-1-yl)sulfonylaniline?
The canonical SMILES for 2-chloro-4-(2-ethylazepan-1-yl)sulfonylaniline is CCC1CCCCCN1S(=O)(=O)c1ccc(N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(2-ethylazepan-1-yl)sulfonylaniline?
The InChIKey is QSGGUWUEKLMDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2S/c1-2-11-6-4-3-5-9-17(11)20(18,19)12-7-8-14(16)13(15)10-12/h7-8,10-11H,2-6,9,16H2,1H3.
What are the key properties of 2-chloro-4-(2-ethylazepan-1-yl)sulfonylaniline?
2-chloro-4-(2-ethylazepan-1-yl)sulfonylaniline has a molecular weight of 316.85 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2-ethylazepan-1-yl)sulfonylaniline is sourced from PubChem (CID 104690556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).