N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-methylsulfonylaniline

C18H19NO2S — CID 133375641

IUPACN-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-methylsulfonylaniline
SMILESCS(=O)(=O)c1ccccc1NCC1C2Cc3ccccc3C12
InChIInChI=1S/C18H19NO2S/c1-22(20,21)17-9-5-4-8-16(17)19-11-15-14-10-12-6-2-3-7-13(12)18(14)15/h2-9,14-15,18-19H,10-11H2,1H3
InChIKeyGIJSXDGBFDHUPY-UHFFFAOYSA-N
MW313.42 g/mol
LogP3.09
Rot. Bonds4

About N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-methylsulfonylaniline

N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-methylsulfonylaniline (PubChem CID 133375641) has the molecular formula C18H19NO2S and a molecular weight of 313.42 g/mol. Its IUPAC name is N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-methylsulfonylaniline.

Molecular Properties

Compound NameN-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-methylsulfonylaniline
PubChem CID133375641
Molecular FormulaC18H19NO2S
Molecular Weight313.42 g/mol
Exact Mass313.11
IUPAC NameN-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-methylsulfonylaniline
SMILESCS(=O)(=O)c1ccccc1NCC1C2Cc3ccccc3C12
InChIInChI=1S/C18H19NO2S/c1-22(20,21)17-9-5-4-8-16(17)19-11-15-14-10-12-6-2-3-7-13(12)18(14)15/h2-9,14-15,18-19H,10-11H2,1H3
InChIKeyGIJSXDGBFDHUPY-UHFFFAOYSA-N
XLogP3.09
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]methyl]pyrimidin-2-amine
CID 125132573
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-fluoro-4-nitroaniline
CID 133375584
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-3-methyl-1,2,4-thiadiazol-5-amine
CID 133375690
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-5-bromopyrimidin-2-amine
CID 133375697
3-[[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]methyl]-1-(2-ethylsulfonylethyl)-1-methylurea
CID 97058658
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-6-methyl-5-nitropyridin-2-amine
CID 133375673
[(1R,1aR,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]methanamine
CID 96542205
2-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethylamino)-N-methylpyridine-3-carboxamide
CID 133375536
6-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethylamino)-N,N-dimethylpyridine-3-carboxamide
CID 133375608
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-5-cyclopropyl-1,3,4-thiadiazol-2-amine
CID 133383705
1-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine
CID 109445639
2-methylsulfonyl-N-(pyrrolidin-3-ylmethyl)aniline
CID 80563795

Frequently Asked Questions

What is the IUPAC name of N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-methylsulfonylaniline?
The IUPAC name of N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-methylsulfonylaniline (CID 133375641) is N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-methylsulfonylaniline.
What is the SMILES notation for N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-methylsulfonylaniline?
The canonical SMILES for N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-methylsulfonylaniline is CS(=O)(=O)c1ccccc1NCC1C2Cc3ccccc3C12.
What is the InChIKey of N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-methylsulfonylaniline?
The InChIKey is GIJSXDGBFDHUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2S/c1-22(20,21)17-9-5-4-8-16(17)19-11-15-14-10-12-6-2-3-7-13(12)18(14)15/h2-9,14-15,18-19H,10-11H2,1H3.
What are the key properties of N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-methylsulfonylaniline?
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-methylsulfonylaniline has a molecular weight of 313.42 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-methylsulfonylaniline is sourced from PubChem (CID 133375641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).