2-(2-chloro-5-methyl-3-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride

C14H19Cl2N3O4S — CID 120712841

IUPAC2-(2-chloro-5-methyl-3-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride
SMILESCc1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)N2CC3CCC(N)C3C2)c1.Cl
InChIInChI=1S/C14H18ClN3O4S.ClH/c1-8-4-12(18(19)20)14(15)13(5-8)23(21,22)17-6-9-2-3-11(16)10(9)7-17;/h4-5,9-11H,2-3,6-7,16H2,1H3;1H
InChIKeyGBCDLBPBXIIMMJ-UHFFFAOYSA-N
MW396.30 g/mol
LogP2.34
Rot. Bonds3

About 2-(2-chloro-5-methyl-3-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride

2-(2-chloro-5-methyl-3-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride (PubChem CID 120712841) has the molecular formula C14H19Cl2N3O4S and a molecular weight of 396.30 g/mol. Its IUPAC name is 2-(2-chloro-5-methyl-3-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride.

Molecular Properties

Compound Name2-(2-chloro-5-methyl-3-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride
PubChem CID120712841
Molecular FormulaC14H19Cl2N3O4S
Molecular Weight396.30 g/mol
Exact Mass395.05
IUPAC Name2-(2-chloro-5-methyl-3-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride
SMILESCc1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)N2CC3CCC(N)C3C2)c1.Cl
InChIInChI=1S/C14H18ClN3O4S.ClH/c1-8-4-12(18(19)20)14(15)13(5-8)23(21,22)17-6-9-2-3-11(16)10(9)7-17;/h4-5,9-11H,2-3,6-7,16H2,1H3;1H
InChIKeyGBCDLBPBXIIMMJ-UHFFFAOYSA-N
XLogP2.34
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 ≤ 52.34
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

2-(3,6-dimethyl-2-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride
CID 120712837
2-(2-chloro-4-nitrophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
CID 120583993
2-chloro-5-methyl-3-nitrobenzenesulfonamide
CID 63839177
2-(5-chloro-4-methylthiophen-2-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride
CID 120712849
2-(2-methyl-6-nitrophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 120584002
2-(2,4,6-trimethylphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 120583938
N-(1-aminopropan-2-yl)-2-chloro-N,5-dimethyl-3-nitrobenzenesulfonamide;hydrochloride
CID 120710634
1-(4-chloro-2-nitrophenyl)sulfonyl-3-methylpiperidin-4-amine;hydrochloride
CID 119984069
(3S,4S)-1-(2,5-dimethyl-3-nitrophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103860
2-(2,4-dichloro-3-fluorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
CID 120713485
N-(1-aminopropan-2-yl)-2-chloro-N,5-dimethyl-3-nitrobenzenesulfonamide
CID 120710635
N-[1-(aminomethyl)cyclopentyl]-2-chloro-5-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 120710284

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-methyl-3-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride?
The IUPAC name of 2-(2-chloro-5-methyl-3-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride (CID 120712841) is 2-(2-chloro-5-methyl-3-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride.
What is the SMILES notation for 2-(2-chloro-5-methyl-3-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride?
The canonical SMILES for 2-(2-chloro-5-methyl-3-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride is Cc1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)N2CC3CCC(N)C3C2)c1.Cl.
What is the InChIKey of 2-(2-chloro-5-methyl-3-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride?
The InChIKey is GBCDLBPBXIIMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O4S.ClH/c1-8-4-12(18(19)20)14(15)13(5-8)23(21,22)17-6-9-2-3-11(16)10(9)7-17;/h4-5,9-11H,2-3,6-7,16H2,1H3;1H.
What are the key properties of 2-(2-chloro-5-methyl-3-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride?
2-(2-chloro-5-methyl-3-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride has a molecular weight of 396.30 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-methyl-3-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride is sourced from PubChem (CID 120712841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).