3-[3-[[5-(3-fluoro-2-pyridinyl)-2-methoxyphenyl]sulfonylmethyl]phenyl]propan-1-amine

C22H23FN2O3S — CID 158883978

IUPAC3-[3-[[5-(3-fluoro-2-pyridinyl)-2-methoxyphenyl]sulfonylmethyl]phenyl]propan-1-amine
SMILESCOc1ccc(-c2ncccc2F)cc1S(=O)(=O)Cc1cccc(CCCN)c1
InChIInChI=1S/C22H23FN2O3S/c1-28-20-10-9-18(22-19(23)8-4-12-25-22)14-21(20)29(26,27)15-17-6-2-5-16(13-17)7-3-11-24/h2,4-6,8-10,12-14H,3,7,11,15,24H2,1H3
InChIKeyJDJOEPBBIUJYIE-UHFFFAOYSA-N
MW414.50 g/mol
LogP3.76
Rot. Bonds8

About 3-[3-[[5-(3-fluoro-2-pyridinyl)-2-methoxyphenyl]sulfonylmethyl]phenyl]propan-1-amine

3-[3-[[5-(3-fluoro-2-pyridinyl)-2-methoxyphenyl]sulfonylmethyl]phenyl]propan-1-amine (PubChem CID 158883978) has the molecular formula C22H23FN2O3S and a molecular weight of 414.50 g/mol. Its IUPAC name is 3-[3-[[5-(3-fluoro-2-pyridinyl)-2-methoxyphenyl]sulfonylmethyl]phenyl]propan-1-amine.

Molecular Properties

Compound Name3-[3-[[5-(3-fluoro-2-pyridinyl)-2-methoxyphenyl]sulfonylmethyl]phenyl]propan-1-amine
PubChem CID158883978
Molecular FormulaC22H23FN2O3S
Molecular Weight414.50 g/mol
Exact Mass414.14
IUPAC Name3-[3-[[5-(3-fluoro-2-pyridinyl)-2-methoxyphenyl]sulfonylmethyl]phenyl]propan-1-amine
SMILESCOc1ccc(-c2ncccc2F)cc1S(=O)(=O)Cc1cccc(CCCN)c1
InChIInChI=1S/C22H23FN2O3S/c1-28-20-10-9-18(22-19(23)8-4-12-25-22)14-21(20)29(26,27)15-17-6-2-5-16(13-17)7-3-11-24/h2,4-6,8-10,12-14H,3,7,11,15,24H2,1H3
InChIKeyJDJOEPBBIUJYIE-UHFFFAOYSA-N
XLogP3.76
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[[2-methoxy-4-methyl-5-(3-methylphenyl)phenyl]sulfonylmethyl]phenyl]propan-1-amine
CID 158082620
3-chloro-N-[3-[3-[[2-methoxy-5-(3-methylphenyl)phenyl]sulfonylmethyl]phenyl]propyl]pyridine-2-carboxamide
CID 158222572
5-(dimethylamino)-N-[3-[3-[[5-(2-fluorophenyl)-2-methoxyphenyl]sulfonylmethyl]phenyl]propyl]-2-methylbenzamide
CID 158499051
sodium 5-(3-aminopropyl)-2-methoxybenzenesulfonate
CID 170867429
5-(3-aminopropyl)-2-methoxybenzenesulfonic acid
CID 170867430
3-[3-[(3-ethylphenyl)methylsulfonyl]-4-methoxyphenyl]-N,N-dimethylbenzamide
CID 158055999
5-(4-aminobutyl)-2-methoxybenzenesulfonamide;hydrochloride
CID 22157092
3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]propan-1-amine
CID 165355065
3-[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]propan-1-amine
CID 170879087
2-[5-[(2,5-dimethoxyphenyl)sulfonylmethyl]-3-pyridinyl]pyrimidine
CID 149046563
3-(3,4-dimethoxyphenyl)propan-1-amine
CID 2281053
3-(3-aminopropyl)-N-[2-[3-[3-[[3-(3-aminopropyl)anilino]methyl]-4-methoxyphenyl]phenyl]ethyl]aniline
CID 90866134

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-(3-fluoro-2-pyridinyl)-2-methoxyphenyl]sulfonylmethyl]phenyl]propan-1-amine?
The IUPAC name of 3-[3-[[5-(3-fluoro-2-pyridinyl)-2-methoxyphenyl]sulfonylmethyl]phenyl]propan-1-amine (CID 158883978) is 3-[3-[[5-(3-fluoro-2-pyridinyl)-2-methoxyphenyl]sulfonylmethyl]phenyl]propan-1-amine.
What is the SMILES notation for 3-[3-[[5-(3-fluoro-2-pyridinyl)-2-methoxyphenyl]sulfonylmethyl]phenyl]propan-1-amine?
The canonical SMILES for 3-[3-[[5-(3-fluoro-2-pyridinyl)-2-methoxyphenyl]sulfonylmethyl]phenyl]propan-1-amine is COc1ccc(-c2ncccc2F)cc1S(=O)(=O)Cc1cccc(CCCN)c1.
What is the InChIKey of 3-[3-[[5-(3-fluoro-2-pyridinyl)-2-methoxyphenyl]sulfonylmethyl]phenyl]propan-1-amine?
The InChIKey is JDJOEPBBIUJYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O3S/c1-28-20-10-9-18(22-19(23)8-4-12-25-22)14-21(20)29(26,27)15-17-6-2-5-16(13-17)7-3-11-24/h2,4-6,8-10,12-14H,3,7,11,15,24H2,1H3.
What are the key properties of 3-[3-[[5-(3-fluoro-2-pyridinyl)-2-methoxyphenyl]sulfonylmethyl]phenyl]propan-1-amine?
3-[3-[[5-(3-fluoro-2-pyridinyl)-2-methoxyphenyl]sulfonylmethyl]phenyl]propan-1-amine has a molecular weight of 414.50 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[5-(3-fluoro-2-pyridinyl)-2-methoxyphenyl]sulfonylmethyl]phenyl]propan-1-amine is sourced from PubChem (CID 158883978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).