N-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]sulfonyl]-3-fluoro-2-methylbenzamide

C15H18FNO3S — CID 136582894

IUPACN-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]sulfonyl]-3-fluoro-2-methylbenzamide
SMILESCc1c(F)cccc1C(=O)NS(=O)(=O)C1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C15H18FNO3S/c1-9-12(3-2-4-13(9)16)15(18)17-21(19,20)14-8-10-5-6-11(14)7-10/h2-4,10-11,14H,5-8H2,1H3,(H,17,18)/t10-,11+,14?/m1/s1
InChIKeyIFGVRPXHWHRUEJ-ZAZPPBBNSA-N
MW311.38 g/mol
LogP2.38
Rot. Bonds3

About N-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]sulfonyl]-3-fluoro-2-methylbenzamide

N-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]sulfonyl]-3-fluoro-2-methylbenzamide (PubChem CID 136582894) has the molecular formula C15H18FNO3S and a molecular weight of 311.38 g/mol. Its IUPAC name is N-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]sulfonyl]-3-fluoro-2-methylbenzamide.

Molecular Properties

Compound NameN-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]sulfonyl]-3-fluoro-2-methylbenzamide
PubChem CID136582894
Molecular FormulaC15H18FNO3S
Molecular Weight311.38 g/mol
Exact Mass311.10
IUPAC NameN-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]sulfonyl]-3-fluoro-2-methylbenzamide
SMILESCc1c(F)cccc1C(=O)NS(=O)(=O)C1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C15H18FNO3S/c1-9-12(3-2-4-13(9)16)15(18)17-21(19,20)14-8-10-5-6-11(14)7-10/h2-4,10-11,14H,5-8H2,1H3,(H,17,18)/t10-,11+,14?/m1/s1
InChIKeyIFGVRPXHWHRUEJ-ZAZPPBBNSA-N
XLogP2.38
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]sulfonyl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 136582501
N-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]sulfonyl]-3-methyl-1-propan-2-ylpyrazole-4-carboxamide
CID 146135219
N-(2-bicyclo[2.2.1]heptanyl)-3-hydroxy-2-methylbenzamide
CID 82829980
N-(2-bicyclo[2.2.1]heptanyl)-2-fluoro-3-methylbenzamide
CID 80710467
2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-fluorobenzoic acid
CID 63538624
2-(2-bicyclo[2.2.1]heptanyl)-1-(2,3-difluorophenyl)ethanone
CID 114973514
2-bicyclo[2.2.1]heptanyl-(2-fluorophenyl)methanone
CID 12768266
[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-(2-fluorophenyl)methanone
CID 99719002
3-amino-N-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylbenzamide
CID 63687523
N-[1-(2-bicyclo[2.2.1]heptanyl)ethylideneamino]-2-fluorobenzamide
CID 4149105
2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-6-fluorobenzoic acid
CID 79522510
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-methyl-3-nitrobenzamide
CID 6952825

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]sulfonyl]-3-fluoro-2-methylbenzamide?
The IUPAC name of N-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]sulfonyl]-3-fluoro-2-methylbenzamide (CID 136582894) is N-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]sulfonyl]-3-fluoro-2-methylbenzamide.
What is the SMILES notation for N-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]sulfonyl]-3-fluoro-2-methylbenzamide?
The canonical SMILES for N-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]sulfonyl]-3-fluoro-2-methylbenzamide is Cc1c(F)cccc1C(=O)NS(=O)(=O)C1C[C@@H]2CC[C@H]1C2.
What is the InChIKey of N-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]sulfonyl]-3-fluoro-2-methylbenzamide?
The InChIKey is IFGVRPXHWHRUEJ-ZAZPPBBNSA-N. The full InChI is InChI=1S/C15H18FNO3S/c1-9-12(3-2-4-13(9)16)15(18)17-21(19,20)14-8-10-5-6-11(14)7-10/h2-4,10-11,14H,5-8H2,1H3,(H,17,18)/t10-,11+,14?/m1/s1.
What are the key properties of N-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]sulfonyl]-3-fluoro-2-methylbenzamide?
N-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]sulfonyl]-3-fluoro-2-methylbenzamide has a molecular weight of 311.38 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]sulfonyl]-3-fluoro-2-methylbenzamide is sourced from PubChem (CID 136582894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).