2-chloro-N-[1-(3,4-difluorophenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide

C20H21ClF2N2O3S — CID 17479996

IUPAC2-chloro-N-[1-(3,4-difluorophenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide
SMILESCC(NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)c1ccc(F)c(F)c1
InChIInChI=1S/C20H21ClF2N2O3S/c1-13(14-5-8-18(22)19(23)11-14)24-20(26)16-12-15(6-7-17(16)21)29(27,28)25-9-3-2-4-10-25/h5-8,11-13H,2-4,9-10H2,1H3,(H,24,26)
InChIKeyBXBHVRIDTWDZQL-UHFFFAOYSA-N
MW442.92 g/mol
LogP4.28
Rot. Bonds5

About 2-chloro-N-[1-(3,4-difluorophenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide

2-chloro-N-[1-(3,4-difluorophenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide (PubChem CID 17479996) has the molecular formula C20H21ClF2N2O3S and a molecular weight of 442.92 g/mol. Its IUPAC name is 2-chloro-N-[1-(3,4-difluorophenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[1-(3,4-difluorophenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide
PubChem CID17479996
Molecular FormulaC20H21ClF2N2O3S
Molecular Weight442.92 g/mol
Exact Mass442.09
IUPAC Name2-chloro-N-[1-(3,4-difluorophenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide
SMILESCC(NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)c1ccc(F)c(F)c1
InChIInChI=1S/C20H21ClF2N2O3S/c1-13(14-5-8-18(22)19(23)11-14)24-20(26)16-12-15(6-7-17(16)21)29(27,28)25-9-3-2-4-10-25/h5-8,11-13H,2-4,9-10H2,1H3,(H,24,26)
InChIKeyBXBHVRIDTWDZQL-UHFFFAOYSA-N
XLogP4.28
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.92
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-methylphenyl)ethyl]benzamide
CID 43908230
2-chloro-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 55501724
2-chloro-N-[(1S)-1-phenylethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 51421106
2-chloro-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 30395314
5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-ethylphenyl)ethyl]benzamide
CID 133162556
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 41077425
methyl (2R)-2-[(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)amino]propanoate
CID 41130335
2-methyl-N-[1-(4-methylphenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 43875293
2-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 28564653
2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide
CID 133218003
2-chloro-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99969458
2-chloro-N-[(1R)-1-pyridin-2-ylethyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 9362538

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(3,4-difluorophenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of 2-chloro-N-[1-(3,4-difluorophenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide (CID 17479996) is 2-chloro-N-[1-(3,4-difluorophenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 2-chloro-N-[1-(3,4-difluorophenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for 2-chloro-N-[1-(3,4-difluorophenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide is CC(NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)c1ccc(F)c(F)c1.
What is the InChIKey of 2-chloro-N-[1-(3,4-difluorophenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide?
The InChIKey is BXBHVRIDTWDZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF2N2O3S/c1-13(14-5-8-18(22)19(23)11-14)24-20(26)16-12-15(6-7-17(16)21)29(27,28)25-9-3-2-4-10-25/h5-8,11-13H,2-4,9-10H2,1H3,(H,24,26).
What are the key properties of 2-chloro-N-[1-(3,4-difluorophenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide?
2-chloro-N-[1-(3,4-difluorophenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide has a molecular weight of 442.92 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(3,4-difluorophenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 17479996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).