N-[4-(difluoromethylsulfanyl)phenyl]-3-(2-methylpiperidin-1-yl)sulfonylbenzamide

C20H22F2N2O3S2 — CID 112759122

IUPACN-[4-(difluoromethylsulfanyl)phenyl]-3-(2-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCC1CCCCN1S(=O)(=O)c1cccc(C(=O)Nc2ccc(SC(F)F)cc2)c1
InChIInChI=1S/C20H22F2N2O3S2/c1-14-5-2-3-12-24(14)29(26,27)18-7-4-6-15(13-18)19(25)23-16-8-10-17(11-9-16)28-20(21)22/h4,6-11,13-14,20H,2-3,5,12H2,1H3,(H,23,25)
InChIKeyZBLSGUHBJUSWRU-UHFFFAOYSA-N
MW440.54 g/mol
LogP4.82
Rot. Bonds6

About N-[4-(difluoromethylsulfanyl)phenyl]-3-(2-methylpiperidin-1-yl)sulfonylbenzamide

N-[4-(difluoromethylsulfanyl)phenyl]-3-(2-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 112759122) has the molecular formula C20H22F2N2O3S2 and a molecular weight of 440.54 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfanyl)phenyl]-3-(2-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfanyl)phenyl]-3-(2-methylpiperidin-1-yl)sulfonylbenzamide
PubChem CID112759122
Molecular FormulaC20H22F2N2O3S2
Molecular Weight440.54 g/mol
Exact Mass440.10
IUPAC NameN-[4-(difluoromethylsulfanyl)phenyl]-3-(2-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCC1CCCCN1S(=O)(=O)c1cccc(C(=O)Nc2ccc(SC(F)F)cc2)c1
InChIInChI=1S/C20H22F2N2O3S2/c1-14-5-2-3-12-24(14)29(26,27)18-7-4-6-15(13-18)19(25)23-16-8-10-17(11-9-16)28-20(21)22/h4,6-11,13-14,20H,2-3,5,12H2,1H3,(H,23,25)
InChIKeyZBLSGUHBJUSWRU-UHFFFAOYSA-N
XLogP4.82
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-methylpiperidin-1-yl)sulfonyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
CID 56556170
3-(4-acetylpiperazin-1-yl)sulfonyl-N-[4-(difluoromethylsulfanyl)phenyl]benzamide
CID 26499246
N-(6-amino-3-pyridinyl)-3-(2-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 119516218
N-(3-fluoro-5-sulfamoylphenyl)-3-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 55979789
N-cyclopropyl-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 9165564
3-[(2R)-2-methylpiperidin-1-yl]sulfonyl-N-prop-2-enylbenzamide
CID 9442263
3-[(2S)-2-methylpiperidin-1-yl]sulfonyl-N-(2,4,6-trimethylphenyl)benzamide
CID 26085937
N-(2-chlorophenyl)-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 9411283
N-(4-chloro-3-nitrophenyl)-3-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 55363490
3-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-fluorophenyl)benzamide
CID 109065546
N-(5-chloro-2-methylphenyl)-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 8502363
N-(4-hydroxycyclohexyl)-3-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 78767659

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-3-(2-methylpiperidin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-3-(2-methylpiperidin-1-yl)sulfonylbenzamide (CID 112759122) is N-[4-(difluoromethylsulfanyl)phenyl]-3-(2-methylpiperidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[4-(difluoromethylsulfanyl)phenyl]-3-(2-methylpiperidin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[4-(difluoromethylsulfanyl)phenyl]-3-(2-methylpiperidin-1-yl)sulfonylbenzamide is CC1CCCCN1S(=O)(=O)c1cccc(C(=O)Nc2ccc(SC(F)F)cc2)c1.
What is the InChIKey of N-[4-(difluoromethylsulfanyl)phenyl]-3-(2-methylpiperidin-1-yl)sulfonylbenzamide?
The InChIKey is ZBLSGUHBJUSWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2O3S2/c1-14-5-2-3-12-24(14)29(26,27)18-7-4-6-15(13-18)19(25)23-16-8-10-17(11-9-16)28-20(21)22/h4,6-11,13-14,20H,2-3,5,12H2,1H3,(H,23,25).
What are the key properties of N-[4-(difluoromethylsulfanyl)phenyl]-3-(2-methylpiperidin-1-yl)sulfonylbenzamide?
N-[4-(difluoromethylsulfanyl)phenyl]-3-(2-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 440.54 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethylsulfanyl)phenyl]-3-(2-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 112759122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).