5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-nitroaniline

C13H17N3O4S — CID 82845652

IUPAC5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-nitroaniline
SMILESNc1cc(S(=O)(=O)N2CC3CCCC3C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4S/c14-12-6-11(4-5-13(12)16(17)18)21(19,20)15-7-9-2-1-3-10(9)8-15/h4-6,9-10H,1-3,7-8,14H2
InChIKeyQVATXFMTXLQSME-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.60
Rot. Bonds3

About 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-nitroaniline

5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-nitroaniline (PubChem CID 82845652) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-nitroaniline.

Molecular Properties

Compound Name5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-nitroaniline
PubChem CID82845652
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-nitroaniline
SMILESNc1cc(S(=O)(=O)N2CC3CCCC3C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4S/c14-12-6-11(4-5-13(12)16(17)18)21(19,20)15-7-9-2-1-3-10(9)8-15/h4-6,9-10H,1-3,7-8,14H2
InChIKeyQVATXFMTXLQSME-UHFFFAOYSA-N
XLogP1.60
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 82854410
2-(3-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 110867940
5-(2,3-dimethylpiperidin-1-yl)sulfonyl-2-nitroaniline
CID 82846493
5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-methoxyaniline
CID 115558795
4-(3-amino-4-nitrophenyl)sulfonylmorpholine-2-carbonitrile
CID 82847459
4-(3-amino-4-nitrophenyl)sulfonyl-1-methylpiperazin-2-one
CID 82847429
5-(2,4-dimethylpiperidin-1-yl)sulfonyl-2-nitroaniline
CID 82844944
(3aS,6aR)-2-(3,4-difluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 173069403
2-[1-(4-amino-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 114798336
1-(3-hydrazinyl-4-nitrophenyl)sulfonylpyrrolidine-3,4-diol
CID 106670078
1-(4-fluoro-3-nitrophenyl)sulfonylazetidin-3-amine
CID 65244416
4-(3-methoxypyrrolidin-1-yl)sulfonyl-2-nitroaniline
CID 103535330

Frequently Asked Questions

What is the IUPAC name of 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-nitroaniline?
The IUPAC name of 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-nitroaniline (CID 82845652) is 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-nitroaniline.
What is the SMILES notation for 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-nitroaniline?
The canonical SMILES for 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-nitroaniline is Nc1cc(S(=O)(=O)N2CC3CCCC3C2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-nitroaniline?
The InChIKey is QVATXFMTXLQSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c14-12-6-11(4-5-13(12)16(17)18)21(19,20)15-7-9-2-1-3-10(9)8-15/h4-6,9-10H,1-3,7-8,14H2.
What are the key properties of 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-nitroaniline?
5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-nitroaniline has a molecular weight of 311.36 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-nitroaniline is sourced from PubChem (CID 82845652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).