6-amino-3-chloro-2-[(1R,2S)-2-(dimethylamino)cyclopentyl]sulfonylphenol

C13H19ClN2O3S — CID 118540832

IUPAC6-amino-3-chloro-2-[(1R,2S)-2-(dimethylamino)cyclopentyl]sulfonylphenol
SMILESCN(C)[C@H]1CCC[C@H]1S(=O)(=O)c1c(Cl)ccc(N)c1O
InChIInChI=1S/C13H19ClN2O3S/c1-16(2)10-4-3-5-11(10)20(18,19)13-8(14)6-7-9(15)12(13)17/h6-7,10-11,17H,3-5,15H2,1-2H3/t10-,11+/m0/s1
InChIKeyAJUAXXVNNLREMQ-WDEREUQCSA-N
MW318.83 g/mol
LogP1.88
Rot. Bonds3

About 6-amino-3-chloro-2-[(1R,2S)-2-(dimethylamino)cyclopentyl]sulfonylphenol

6-amino-3-chloro-2-[(1R,2S)-2-(dimethylamino)cyclopentyl]sulfonylphenol (PubChem CID 118540832) has the molecular formula C13H19ClN2O3S and a molecular weight of 318.83 g/mol. Its IUPAC name is 6-amino-3-chloro-2-[(1R,2S)-2-(dimethylamino)cyclopentyl]sulfonylphenol.

Molecular Properties

Compound Name6-amino-3-chloro-2-[(1R,2S)-2-(dimethylamino)cyclopentyl]sulfonylphenol
PubChem CID118540832
Molecular FormulaC13H19ClN2O3S
Molecular Weight318.83 g/mol
Exact Mass318.08
IUPAC Name6-amino-3-chloro-2-[(1R,2S)-2-(dimethylamino)cyclopentyl]sulfonylphenol
SMILESCN(C)[C@H]1CCC[C@H]1S(=O)(=O)c1c(Cl)ccc(N)c1O
InChIInChI=1S/C13H19ClN2O3S/c1-16(2)10-4-3-5-11(10)20(18,19)13-8(14)6-7-9(15)12(13)17/h6-7,10-11,17H,3-5,15H2,1-2H3/t10-,11+/m0/s1
InChIKeyAJUAXXVNNLREMQ-WDEREUQCSA-N
XLogP1.88
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-amino-3-chloro-2-[3-(dimethylamino)cyclobutyl]sulfonylphenol
CID 118540699
6-amino-3-chloro-2-[(1S,3S)-3-hydroxycyclohexyl]sulfonylphenol
CID 118554748
6-amino-3-chloro-2-(oxan-4-ylsulfonyl)phenol
CID 123742707
6-amino-3-chloro-2-piperidin-4-ylsulfonylphenol
CID 134594439
6-amino-3-chloro-2-(oxolan-3-ylsulfonyl)phenol
CID 118540723
6-amino-3-chloro-2-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonylphenol;ethane
CID 144967064
sodium;6-amino-3-chloro-2-[(1S,2S)-2-hydroxycyclopentyl]sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiolate;trans-(1S,2S)-2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]cyclopentan-1-ol;trans-(1S,2S)-2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclopentan-1-ol
CID 157119724
6-amino-3-chloro-2-[1-(2-fluoroethyl)piperidin-4-yl]sulfonylphenol
CID 118554774
6-amino-3-chloro-2-[4-(2-methoxyethyl)piperazin-1-yl]sulfonylphenol
CID 67077102
5-bromo-2-chloro-N-methyl-N-[(1R,2S)-2-methylsulfonylcyclopentyl]benzamide
CID 96510560
N-[(1S,2S)-2-(benzenesulfonyl)cyclohexyl]-N-methylhydroxylamine
CID 15528492
6-amino-3-chloro-2-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonylphenol;2-tert-butyl-6-chloro-7-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(1-fluorocyclohexyl)sulfonyl-1,3-benzoxazole
CID 161188506

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-chloro-2-[(1R,2S)-2-(dimethylamino)cyclopentyl]sulfonylphenol?
The IUPAC name of 6-amino-3-chloro-2-[(1R,2S)-2-(dimethylamino)cyclopentyl]sulfonylphenol (CID 118540832) is 6-amino-3-chloro-2-[(1R,2S)-2-(dimethylamino)cyclopentyl]sulfonylphenol.
What is the SMILES notation for 6-amino-3-chloro-2-[(1R,2S)-2-(dimethylamino)cyclopentyl]sulfonylphenol?
The canonical SMILES for 6-amino-3-chloro-2-[(1R,2S)-2-(dimethylamino)cyclopentyl]sulfonylphenol is CN(C)[C@H]1CCC[C@H]1S(=O)(=O)c1c(Cl)ccc(N)c1O.
What is the InChIKey of 6-amino-3-chloro-2-[(1R,2S)-2-(dimethylamino)cyclopentyl]sulfonylphenol?
The InChIKey is AJUAXXVNNLREMQ-WDEREUQCSA-N. The full InChI is InChI=1S/C13H19ClN2O3S/c1-16(2)10-4-3-5-11(10)20(18,19)13-8(14)6-7-9(15)12(13)17/h6-7,10-11,17H,3-5,15H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of 6-amino-3-chloro-2-[(1R,2S)-2-(dimethylamino)cyclopentyl]sulfonylphenol?
6-amino-3-chloro-2-[(1R,2S)-2-(dimethylamino)cyclopentyl]sulfonylphenol has a molecular weight of 318.83 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-chloro-2-[(1R,2S)-2-(dimethylamino)cyclopentyl]sulfonylphenol is sourced from PubChem (CID 118540832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).