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

C15H22ClN3O4S — CID 120712837

IUPAC2-(3,6-dimethyl-2-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride
SMILESCc1ccc(C)c(S(=O)(=O)N2CC3CCC(N)C3C2)c1[N+](=O)[O-].Cl
InChIInChI=1S/C15H21N3O4S.ClH/c1-9-3-4-10(2)15(14(9)18(19)20)23(21,22)17-7-11-5-6-13(16)12(11)8-17;/h3-4,11-13H,5-8,16H2,1-2H3;1H
InChIKeySBXHJMUOZFIPNT-UHFFFAOYSA-N
MW375.88 g/mol
LogP1.99
Rot. Bonds3

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

2-(3,6-dimethyl-2-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride (PubChem CID 120712837) has the molecular formula C15H22ClN3O4S and a molecular weight of 375.88 g/mol. Its IUPAC name is 2-(3,6-dimethyl-2-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride.

Molecular Properties

Compound Name2-(3,6-dimethyl-2-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride
PubChem CID120712837
Molecular FormulaC15H22ClN3O4S
Molecular Weight375.88 g/mol
Exact Mass375.10
IUPAC Name2-(3,6-dimethyl-2-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride
SMILESCc1ccc(C)c(S(=O)(=O)N2CC3CCC(N)C3C2)c1[N+](=O)[O-].Cl
InChIInChI=1S/C15H21N3O4S.ClH/c1-9-3-4-10(2)15(14(9)18(19)20)23(21,22)17-7-11-5-6-13(16)12(11)8-17;/h3-4,11-13H,5-8,16H2,1-2H3;1H
InChIKeySBXHJMUOZFIPNT-UHFFFAOYSA-N
XLogP1.99
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 51.99
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-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 120706103
2-(2-methyl-6-nitrophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 120584002
3-(3,6-dimethyl-2-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120711838
2-(2-chloro-5-methyl-3-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride
CID 120712841
3-[1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 120712468
2-(2,4,6-trimethylphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 120583938
2-(5-chloro-4-methylthiophen-2-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride
CID 120712849
N-(cyclopropylmethyl)-1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-amine
CID 120711464
1-[1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-yl]piperazin-2-one;hydrochloride
CID 120712921
2-(2-chloro-4-nitrophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
CID 120583993
2-(2,6-dichlorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
CID 120584113
(3R)-1-(2-methyl-6-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962817

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dimethyl-2-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride?
The IUPAC name of 2-(3,6-dimethyl-2-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride (CID 120712837) is 2-(3,6-dimethyl-2-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride.
What is the SMILES notation for 2-(3,6-dimethyl-2-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride?
The canonical SMILES for 2-(3,6-dimethyl-2-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride is Cc1ccc(C)c(S(=O)(=O)N2CC3CCC(N)C3C2)c1[N+](=O)[O-].Cl.
What is the InChIKey of 2-(3,6-dimethyl-2-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride?
The InChIKey is SBXHJMUOZFIPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4S.ClH/c1-9-3-4-10(2)15(14(9)18(19)20)23(21,22)17-7-11-5-6-13(16)12(11)8-17;/h3-4,11-13H,5-8,16H2,1-2H3;1H.
What are the key properties of 2-(3,6-dimethyl-2-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride?
2-(3,6-dimethyl-2-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride has a molecular weight of 375.88 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dimethyl-2-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride is sourced from PubChem (CID 120712837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).