2-(2-chloro-4-nitrophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride

C14H19Cl2N3O4S — CID 120583993

IUPAC2-(2-chloro-4-nitrophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
SMILESCl.NC1CCCC2CN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3Cl)CC12
InChIInChI=1S/C14H18ClN3O4S.ClH/c15-12-6-10(18(19)20)4-5-14(12)23(21,22)17-7-9-2-1-3-13(16)11(9)8-17;/h4-6,9,11,13H,1-3,7-8,16H2;1H
InChIKeyARXILSNDFDTVAV-UHFFFAOYSA-N
MW396.30 g/mol
LogP2.42
Rot. Bonds3

About 2-(2-chloro-4-nitrophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride

2-(2-chloro-4-nitrophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride (PubChem CID 120583993) has the molecular formula C14H19Cl2N3O4S and a molecular weight of 396.30 g/mol. Its IUPAC name is 2-(2-chloro-4-nitrophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride.

Molecular Properties

Compound Name2-(2-chloro-4-nitrophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
PubChem CID120583993
Molecular FormulaC14H19Cl2N3O4S
Molecular Weight396.30 g/mol
Exact Mass395.05
IUPAC Name2-(2-chloro-4-nitrophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
SMILESCl.NC1CCCC2CN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3Cl)CC12
InChIInChI=1S/C14H18ClN3O4S.ClH/c15-12-6-10(18(19)20)4-5-14(12)23(21,22)17-7-9-2-1-3-13(16)11(9)8-17;/h4-6,9,11,13H,1-3,7-8,16H2;1H
InChIKeyARXILSNDFDTVAV-UHFFFAOYSA-N
XLogP2.42
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.30
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-4-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119971647
2-(2,4-dichloro-3-fluorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
CID 120713485
4-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]-2-chlorobenzonitrile
CID 120584093
2-(2,6-dichlorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
CID 120584113
1-(2-chloro-4-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride
CID 120714937
1-(2-chloro-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963349
(3R)-1-(2-chloro-5-nitrophenyl)sulfonylpiperidin-3-amine
CID 28522353
1-(2-chloro-5-nitrophenyl)sulfonylpiperidin-4-amine
CID 29034322
1-(2-chloro-4-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119982016
2-(2-chloro-5-methyl-3-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride
CID 120712841
1-(2-chloro-5-nitrophenyl)sulfonyl-3,5-dimethylpiperidine
CID 43389412
1-(2-chloro-4-nitrophenyl)sulfonyl-4-pyrrolidin-2-ylpiperidine
CID 120714276

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-nitrophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride?
The IUPAC name of 2-(2-chloro-4-nitrophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride (CID 120583993) is 2-(2-chloro-4-nitrophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride.
What is the SMILES notation for 2-(2-chloro-4-nitrophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride?
The canonical SMILES for 2-(2-chloro-4-nitrophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride is Cl.NC1CCCC2CN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3Cl)CC12.
What is the InChIKey of 2-(2-chloro-4-nitrophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride?
The InChIKey is ARXILSNDFDTVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O4S.ClH/c15-12-6-10(18(19)20)4-5-14(12)23(21,22)17-7-9-2-1-3-13(16)11(9)8-17;/h4-6,9,11,13H,1-3,7-8,16H2;1H.
What are the key properties of 2-(2-chloro-4-nitrophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride?
2-(2-chloro-4-nitrophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride has a molecular weight of 396.30 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-nitrophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride is sourced from PubChem (CID 120583993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).