4-fluoro-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide

C21H25FN2O3S2 — CID 26619396

IUPAC4-fluoro-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide
SMILESCSc1ccc(CN(C)C(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)cc1
InChIInChI=1S/C21H25FN2O3S2/c1-23(15-16-6-9-18(28-2)10-7-16)21(25)17-8-11-19(22)20(14-17)29(26,27)24-12-4-3-5-13-24/h6-11,14H,3-5,12-13,15H2,1-2H3
InChIKeyMWRCVIGNDYGSQF-UHFFFAOYSA-N
MW436.57 g/mol
LogP3.99
Rot. Bonds6

About 4-fluoro-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide

4-fluoro-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide (PubChem CID 26619396) has the molecular formula C21H25FN2O3S2 and a molecular weight of 436.57 g/mol. Its IUPAC name is 4-fluoro-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-fluoro-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide
PubChem CID26619396
Molecular FormulaC21H25FN2O3S2
Molecular Weight436.57 g/mol
Exact Mass436.13
IUPAC Name4-fluoro-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide
SMILESCSc1ccc(CN(C)C(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)cc1
InChIInChI=1S/C21H25FN2O3S2/c1-23(15-16-6-9-18(28-2)10-7-16)21(25)17-8-11-19(22)20(14-17)29(26,27)24-12-4-3-5-13-24/h6-11,14H,3-5,12-13,15H2,1-2H3
InChIKeyMWRCVIGNDYGSQF-UHFFFAOYSA-N
XLogP3.99
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-ethylphenyl)methyl]-4-fluoro-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 34890345
N,4-dimethyl-N-[(4-methylphenyl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 99956878
N-benzyl-N,4-dimethyl-3-piperidin-1-ylsulfonylbenzamide
CID 26912781
4-fluoro-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-piperidin-1-ylsulfonylbenzamide
CID 17497833
4-fluoro-N-[2-(4-fluorophenoxy)ethyl]-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 26994062
N-benzyl-4-methoxy-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 40742269
N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55779819
4-fluoro-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 37001156
N-[(4-chlorophenyl)methyl]-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 26533312
N-[1-(4-chlorophenyl)ethyl]-4-fluoro-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 46598939
4-fluoro-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)-3-piperidin-1-ylsulfonylbenzamide
CID 2380936
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-4-fluoro-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 36999832

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of 4-fluoro-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide (CID 26619396) is 4-fluoro-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 4-fluoro-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for 4-fluoro-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide is CSc1ccc(CN(C)C(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)cc1.
What is the InChIKey of 4-fluoro-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide?
The InChIKey is MWRCVIGNDYGSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O3S2/c1-23(15-16-6-9-18(28-2)10-7-16)21(25)17-8-11-19(22)20(14-17)29(26,27)24-12-4-3-5-13-24/h6-11,14H,3-5,12-13,15H2,1-2H3.
What are the key properties of 4-fluoro-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide?
4-fluoro-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide has a molecular weight of 436.57 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 26619396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).