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

C14H20N2O2S — CID 115558739

IUPAC2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-3-methylaniline
SMILESCc1cccc(N)c1S(=O)(=O)N1CC2CCCC2C1
InChIInChI=1S/C14H20N2O2S/c1-10-4-2-7-13(15)14(10)19(17,18)16-8-11-5-3-6-12(11)9-16/h2,4,7,11-12H,3,5-6,8-9,15H2,1H3
InChIKeyZJBQGBLRSRGAMN-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.00
Rot. Bonds2

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

2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-3-methylaniline (PubChem CID 115558739) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-3-methylaniline.

Molecular Properties

Compound Name2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-3-methylaniline
PubChem CID115558739
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-3-methylaniline
SMILESCc1cccc(N)c1S(=O)(=O)N1CC2CCCC2C1
InChIInChI=1S/C14H20N2O2S/c1-10-4-2-7-13(15)14(10)19(17,18)16-8-11-5-3-6-12(11)9-16/h2,4,7,11-12H,3,5-6,8-9,15H2,1H3
InChIKeyZJBQGBLRSRGAMN-UHFFFAOYSA-N
XLogP2.00
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(2-amino-6-methylphenyl)sulfonylpyrrolidin-3-ol
CID 107212018
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3-methylaniline
CID 82746459
[1-(2-amino-6-methylphenyl)sulfonylpiperidin-3-yl]methanol
CID 43590106
3-methyl-2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline
CID 79166006
1-[4-(2-amino-6-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 43452392
2-(3,4-dimethylpiperazin-1-yl)sulfonyl-3-methylaniline
CID 63604384
1-(2-amino-6-methylphenyl)sulfonyl-N,N-diethylpyrrolidin-3-amine
CID 63168134
2-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-3-methylaniline
CID 63971698
3-methyl-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline
CID 114407696
2-(2-methyl-6-nitrophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 120584002
4-(2-amino-6-methylphenyl)sulfonylmorpholine-2-carbonitrile
CID 79675035
2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-methylaniline
CID 43452422

Frequently Asked Questions

What is the IUPAC name of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-3-methylaniline?
The IUPAC name of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-3-methylaniline (CID 115558739) is 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-3-methylaniline.
What is the SMILES notation for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-3-methylaniline?
The canonical SMILES for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-3-methylaniline is Cc1cccc(N)c1S(=O)(=O)N1CC2CCCC2C1.
What is the InChIKey of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-3-methylaniline?
The InChIKey is ZJBQGBLRSRGAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-10-4-2-7-13(15)14(10)19(17,18)16-8-11-5-3-6-12(11)9-16/h2,4,7,11-12H,3,5-6,8-9,15H2,1H3.
What are the key properties of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-3-methylaniline?
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-3-methylaniline has a molecular weight of 280.39 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-3-methylaniline is sourced from PubChem (CID 115558739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).