3-amino-N-[3-(methylsulfonylmethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide

C16H22N2O3S — CID 119756848

IUPAC3-amino-N-[3-(methylsulfonylmethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCS(=O)(=O)Cc1cccc(NC(=O)C2C3CCC(C3)C2N)c1
InChIInChI=1S/C16H22N2O3S/c1-22(20,21)9-10-3-2-4-13(7-10)18-16(19)14-11-5-6-12(8-11)15(14)17/h2-4,7,11-12,14-15H,5-6,8-9,17H2,1H3,(H,18,19)
InChIKeyRVEMZZWXCIJJBV-UHFFFAOYSA-N
MW322.43 g/mol
LogP1.54
Rot. Bonds4

About 3-amino-N-[3-(methylsulfonylmethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide

3-amino-N-[3-(methylsulfonylmethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 119756848) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is 3-amino-N-[3-(methylsulfonylmethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[3-(methylsulfonylmethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID119756848
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name3-amino-N-[3-(methylsulfonylmethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCS(=O)(=O)Cc1cccc(NC(=O)C2C3CCC(C3)C2N)c1
InChIInChI=1S/C16H22N2O3S/c1-22(20,21)9-10-3-2-4-13(7-10)18-16(19)14-11-5-6-12(8-11)15(14)17/h2-4,7,11-12,14-15H,5-6,8-9,17H2,1H3,(H,18,19)
InChIKeyRVEMZZWXCIJJBV-UHFFFAOYSA-N
XLogP1.54
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119902582
3-amino-N-[3-(3,3,3-trifluoropropyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119819374
methyl 2-[[3-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]phenyl]methylsulfanyl]acetate;hydrochloride
CID 119775532
3-amino-N-[3-(2-ethoxyethoxymethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119722895
3-amino-N-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119899019
3-amino-N-[3-(methylcarbamoylamino)phenyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119702041
3-amino-N-[[3-(dimethylcarbamoylamino)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119803043
1-[[3-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]phenyl]methyl]piperidine-4-carboxamide
CID 119853084
3-amino-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119864405
3-amino-N-[3-(methanesulfonamido)-4-methylphenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119711249
3-amino-N-[3-(2-methoxyethoxy)phenyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119723456
3-amino-N-[3-(2-amino-2-oxoethoxy)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119702079

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-(methylsulfonylmethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of 3-amino-N-[3-(methylsulfonylmethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide (CID 119756848) is 3-amino-N-[3-(methylsulfonylmethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for 3-amino-N-[3-(methylsulfonylmethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for 3-amino-N-[3-(methylsulfonylmethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide is CS(=O)(=O)Cc1cccc(NC(=O)C2C3CCC(C3)C2N)c1.
What is the InChIKey of 3-amino-N-[3-(methylsulfonylmethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is RVEMZZWXCIJJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-22(20,21)9-10-3-2-4-13(7-10)18-16(19)14-11-5-6-12(8-11)15(14)17/h2-4,7,11-12,14-15H,5-6,8-9,17H2,1H3,(H,18,19).
What are the key properties of 3-amino-N-[3-(methylsulfonylmethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide?
3-amino-N-[3-(methylsulfonylmethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 322.43 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-(methylsulfonylmethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 119756848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).