3-[4-(azetidin-1-yl)cyclohexyl]sulfonyl-4-chloroaniline

C15H21ClN2O2S — CID 175014108

IUPAC3-[4-(azetidin-1-yl)cyclohexyl]sulfonyl-4-chloroaniline
SMILESNc1ccc(Cl)c(S(=O)(=O)C2CCC(N3CCC3)CC2)c1
InChIInChI=1S/C15H21ClN2O2S/c16-14-7-2-11(17)10-15(14)21(19,20)13-5-3-12(4-6-13)18-8-1-9-18/h2,7,10,12-13H,1,3-6,8-9,17H2
InChIKeyIRSMBYBQOKQGTJ-UHFFFAOYSA-N
MW328.87 g/mol
LogP2.71
Rot. Bonds3

About 3-[4-(azetidin-1-yl)cyclohexyl]sulfonyl-4-chloroaniline

3-[4-(azetidin-1-yl)cyclohexyl]sulfonyl-4-chloroaniline (PubChem CID 175014108) has the molecular formula C15H21ClN2O2S and a molecular weight of 328.87 g/mol. Its IUPAC name is 3-[4-(azetidin-1-yl)cyclohexyl]sulfonyl-4-chloroaniline.

Molecular Properties

Compound Name3-[4-(azetidin-1-yl)cyclohexyl]sulfonyl-4-chloroaniline
PubChem CID175014108
Molecular FormulaC15H21ClN2O2S
Molecular Weight328.87 g/mol
Exact Mass328.10
IUPAC Name3-[4-(azetidin-1-yl)cyclohexyl]sulfonyl-4-chloroaniline
SMILESNc1ccc(Cl)c(S(=O)(=O)C2CCC(N3CCC3)CC2)c1
InChIInChI=1S/C15H21ClN2O2S/c16-14-7-2-11(17)10-15(14)21(19,20)13-5-3-12(4-6-13)18-8-1-9-18/h2,7,10,12-13H,1,3-6,8-9,17H2
InChIKeyIRSMBYBQOKQGTJ-UHFFFAOYSA-N
XLogP2.71
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.87
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(azetidin-1-yl)cyclohexyl]sulfonyl-4-chloroaniline?
The IUPAC name of 3-[4-(azetidin-1-yl)cyclohexyl]sulfonyl-4-chloroaniline (CID 175014108) is 3-[4-(azetidin-1-yl)cyclohexyl]sulfonyl-4-chloroaniline.
What is the SMILES notation for 3-[4-(azetidin-1-yl)cyclohexyl]sulfonyl-4-chloroaniline?
The canonical SMILES for 3-[4-(azetidin-1-yl)cyclohexyl]sulfonyl-4-chloroaniline is Nc1ccc(Cl)c(S(=O)(=O)C2CCC(N3CCC3)CC2)c1.
What is the InChIKey of 3-[4-(azetidin-1-yl)cyclohexyl]sulfonyl-4-chloroaniline?
The InChIKey is IRSMBYBQOKQGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2S/c16-14-7-2-11(17)10-15(14)21(19,20)13-5-3-12(4-6-13)18-8-1-9-18/h2,7,10,12-13H,1,3-6,8-9,17H2.
What are the key properties of 3-[4-(azetidin-1-yl)cyclohexyl]sulfonyl-4-chloroaniline?
3-[4-(azetidin-1-yl)cyclohexyl]sulfonyl-4-chloroaniline has a molecular weight of 328.87 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azetidin-1-yl)cyclohexyl]sulfonyl-4-chloroaniline is sourced from PubChem (CID 175014108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).