6-chloro-N-(2-methylsulfonylcyclopentyl)-1,3-benzodioxol-5-amine

C13H16ClNO4S — CID 65044607

IUPAC6-chloro-N-(2-methylsulfonylcyclopentyl)-1,3-benzodioxol-5-amine
SMILESCS(=O)(=O)C1CCCC1Nc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C13H16ClNO4S/c1-20(16,17)13-4-2-3-9(13)15-10-6-12-11(5-8(10)14)18-7-19-12/h5-6,9,13,15H,2-4,7H2,1H3
InChIKeyCBXCQECVABSFSY-UHFFFAOYSA-N
MW317.79 g/mol
LogP2.45
Rot. Bonds3

About 6-chloro-N-(2-methylsulfonylcyclopentyl)-1,3-benzodioxol-5-amine

6-chloro-N-(2-methylsulfonylcyclopentyl)-1,3-benzodioxol-5-amine (PubChem CID 65044607) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is 6-chloro-N-(2-methylsulfonylcyclopentyl)-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name6-chloro-N-(2-methylsulfonylcyclopentyl)-1,3-benzodioxol-5-amine
PubChem CID65044607
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Name6-chloro-N-(2-methylsulfonylcyclopentyl)-1,3-benzodioxol-5-amine
SMILESCS(=O)(=O)C1CCCC1Nc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C13H16ClNO4S/c1-20(16,17)13-4-2-3-9(13)15-10-6-12-11(5-8(10)14)18-7-19-12/h5-6,9,13,15H,2-4,7H2,1H3
InChIKeyCBXCQECVABSFSY-UHFFFAOYSA-N
XLogP2.45
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-iodo-N-(2-methylsulfonylcyclopentyl)aniline
CID 65044044
2-chloro-N-(2-methylsulfonylcyclopentyl)-4-nitroaniline
CID 65043875
2-chloro-1-N,1-N-dimethyl-4-N-(2-methylsulfonylcyclopentyl)benzene-1,4-diamine
CID 65046253
2-bromo-3-chloro-N-(2-methylsulfonylcyclopentyl)aniline
CID 103478396
6-chloro-N-(2-methylthiolan-3-yl)-1,3-benzodioxol-5-amine
CID 102672773
5-chloro-2-ethoxy-N-(2-methylsulfonylcyclopentyl)aniline
CID 65046198
6-chloro-N-(2-methylthian-3-yl)-2,3-dihydro-1,4-benzodioxin-7-amine
CID 79957545
2-bromo-5-methyl-N-(2-methylsulfonylcyclopentyl)aniline
CID 82761934
6-chloro-N-(4-ethylcyclohexyl)-1,3-benzodioxol-5-amine
CID 43685795
2,4-difluoro-N-(2-methylsulfonylcyclopentyl)-5-nitroaniline
CID 65044186
2,6-dimethyl-3-[(2-methylsulfonylcyclopentyl)amino]phenol
CID 65043853
2-fluoro-N-(2-methylsulfonylcyclopentyl)-5-nitroaniline
CID 65043888

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(2-methylsulfonylcyclopentyl)-1,3-benzodioxol-5-amine?
The IUPAC name of 6-chloro-N-(2-methylsulfonylcyclopentyl)-1,3-benzodioxol-5-amine (CID 65044607) is 6-chloro-N-(2-methylsulfonylcyclopentyl)-1,3-benzodioxol-5-amine.
What is the SMILES notation for 6-chloro-N-(2-methylsulfonylcyclopentyl)-1,3-benzodioxol-5-amine?
The canonical SMILES for 6-chloro-N-(2-methylsulfonylcyclopentyl)-1,3-benzodioxol-5-amine is CS(=O)(=O)C1CCCC1Nc1cc2c(cc1Cl)OCO2.
What is the InChIKey of 6-chloro-N-(2-methylsulfonylcyclopentyl)-1,3-benzodioxol-5-amine?
The InChIKey is CBXCQECVABSFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c1-20(16,17)13-4-2-3-9(13)15-10-6-12-11(5-8(10)14)18-7-19-12/h5-6,9,13,15H,2-4,7H2,1H3.
What are the key properties of 6-chloro-N-(2-methylsulfonylcyclopentyl)-1,3-benzodioxol-5-amine?
6-chloro-N-(2-methylsulfonylcyclopentyl)-1,3-benzodioxol-5-amine has a molecular weight of 317.79 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(2-methylsulfonylcyclopentyl)-1,3-benzodioxol-5-amine is sourced from PubChem (CID 65044607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).