9-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide

C19H27FN2O3S — CID 120991008

IUPAC9-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide
SMILESCC(NC(=O)C1CC2CCCC(C1)C2N)c1ccc(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C19H27FN2O3S/c1-11(12-6-7-17(16(20)10-12)26(2,24)25)22-19(23)15-8-13-4-3-5-14(9-15)18(13)21/h6-7,10-11,13-15,18H,3-5,8-9,21H2,1-2H3,(H,22,23)
InChIKeyHRPZKIOPHZQVCA-UHFFFAOYSA-N
MW382.50 g/mol
LogP2.56
Rot. Bonds4

About 9-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide

9-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide (PubChem CID 120991008) has the molecular formula C19H27FN2O3S and a molecular weight of 382.50 g/mol. Its IUPAC name is 9-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide.

Molecular Properties

Compound Name9-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide
PubChem CID120991008
Molecular FormulaC19H27FN2O3S
Molecular Weight382.50 g/mol
Exact Mass382.17
IUPAC Name9-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide
SMILESCC(NC(=O)C1CC2CCCC(C1)C2N)c1ccc(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C19H27FN2O3S/c1-11(12-6-7-17(16(20)10-12)26(2,24)25)22-19(23)15-8-13-4-3-5-14(9-15)18(13)21/h6-7,10-11,13-15,18H,3-5,8-9,21H2,1-2H3,(H,22,23)
InChIKeyHRPZKIOPHZQVCA-UHFFFAOYSA-N
XLogP2.56
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-(3-fluoro-4-methylsulfonylphenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673846
9-amino-N-[1-(3,5-dimethylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120989321
1-(cyclobutylmethyl)-3-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]urea
CID 71990646
N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]piperidine-2-carboxamide
CID 119333652
9-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120984029
N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]pyrazolidine-3-carboxamide
CID 134068376
3-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]butanamide;hydrochloride
CID 119801244
1-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]cyclohexane-1-carboxamide
CID 119333676
(2S)-2-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3-methylbutanamide
CID 119333678
(1S,5R)-N-[(1R)-1-(3,4-difluorophenyl)ethyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 26526461
9-amino-N-propan-2-ylbicyclo[3.3.1]nonane-3-carboxamide
CID 120983266
9-amino-N-[1-(5-fluoro-2-methoxyphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120986441

Frequently Asked Questions

What is the IUPAC name of 9-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide?
The IUPAC name of 9-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide (CID 120991008) is 9-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide.
What is the SMILES notation for 9-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide?
The canonical SMILES for 9-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide is CC(NC(=O)C1CC2CCCC(C1)C2N)c1ccc(S(C)(=O)=O)c(F)c1.
What is the InChIKey of 9-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide?
The InChIKey is HRPZKIOPHZQVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2O3S/c1-11(12-6-7-17(16(20)10-12)26(2,24)25)22-19(23)15-8-13-4-3-5-14(9-15)18(13)21/h6-7,10-11,13-15,18H,3-5,8-9,21H2,1-2H3,(H,22,23).
What are the key properties of 9-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide?
9-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide has a molecular weight of 382.50 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide is sourced from PubChem (CID 120991008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).