4-fluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]-3-piperidin-1-ylsulfonylbenzamide

C21H25FN2O4S — CID 26618996

IUPAC4-fluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]-3-piperidin-1-ylsulfonylbenzamide
SMILESCOc1ccccc1[C@H](C)NC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C21H25FN2O4S/c1-15(17-8-4-5-9-19(17)28-2)23-21(25)16-10-11-18(22)20(14-16)29(26,27)24-12-6-3-7-13-24/h4-5,8-11,14-15H,3,6-7,12-13H2,1-2H3,(H,23,25)/t15-/m0/s1
InChIKeyIAJKIJYHVUYZHO-HNNXBMFYSA-N
MW420.51 g/mol
LogP3.50
Rot. Bonds6

About 4-fluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]-3-piperidin-1-ylsulfonylbenzamide

4-fluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]-3-piperidin-1-ylsulfonylbenzamide (PubChem CID 26618996) has the molecular formula C21H25FN2O4S and a molecular weight of 420.51 g/mol. Its IUPAC name is 4-fluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]-3-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-fluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]-3-piperidin-1-ylsulfonylbenzamide
PubChem CID26618996
Molecular FormulaC21H25FN2O4S
Molecular Weight420.51 g/mol
Exact Mass420.15
IUPAC Name4-fluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]-3-piperidin-1-ylsulfonylbenzamide
SMILESCOc1ccccc1[C@H](C)NC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C21H25FN2O4S/c1-15(17-8-4-5-9-19(17)28-2)23-21(25)16-10-11-18(22)20(14-16)29(26,27)24-12-6-3-7-13-24/h4-5,8-11,14-15H,3,6-7,12-13H2,1-2H3,(H,23,25)/t15-/m0/s1
InChIKeyIAJKIJYHVUYZHO-HNNXBMFYSA-N
XLogP3.50
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(azepan-1-ylsulfonyl)-4-methoxy-N-[(1S)-1-(2-methoxyphenyl)ethyl]benzamide
CID 26883151
3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzamide
CID 26883024
N-[1-(2-bromophenyl)ethyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 112762593
N-[(1S)-1-(2-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 7719095
methyl (2S)-2-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]-3-methylbutanoate
CID 55942900
N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 27773305
N-[(1S)-1-(2-methoxyphenyl)ethyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 26883051
N-[1-[2-(difluoromethoxy)phenyl]propyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55672746
(2S)-2-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]propanoic acid
CID 27262140
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 133210137
N-[1-(4-ethylphenyl)ethyl]-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 16548347
3-fluoro-4-methoxy-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzamide
CID 27787598

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]-3-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of 4-fluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]-3-piperidin-1-ylsulfonylbenzamide (CID 26618996) is 4-fluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]-3-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 4-fluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]-3-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for 4-fluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]-3-piperidin-1-ylsulfonylbenzamide is COc1ccccc1[C@H](C)NC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of 4-fluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]-3-piperidin-1-ylsulfonylbenzamide?
The InChIKey is IAJKIJYHVUYZHO-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25FN2O4S/c1-15(17-8-4-5-9-19(17)28-2)23-21(25)16-10-11-18(22)20(14-16)29(26,27)24-12-6-3-7-13-24/h4-5,8-11,14-15H,3,6-7,12-13H2,1-2H3,(H,23,25)/t15-/m0/s1.
What are the key properties of 4-fluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]-3-piperidin-1-ylsulfonylbenzamide?
4-fluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]-3-piperidin-1-ylsulfonylbenzamide has a molecular weight of 420.51 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]-3-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 26618996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).