N-[(1S)-1-(4-fluorophenyl)ethyl]-2-methoxy-5-(4-methylpiperidin-1-yl)sulfonylbenzamide

C22H27FN2O4S — CID 94012776

IUPACN-[(1S)-1-(4-fluorophenyl)ethyl]-2-methoxy-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCOc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)N[C@@H](C)c1ccc(F)cc1
InChIInChI=1S/C22H27FN2O4S/c1-15-10-12-25(13-11-15)30(27,28)19-8-9-21(29-3)20(14-19)22(26)24-16(2)17-4-6-18(23)7-5-17/h4-9,14-16H,10-13H2,1-3H3,(H,24,26)/t16-/m0/s1
InChIKeyGDRKYAGSTAEOOO-INIZCTEOSA-N
MW434.53 g/mol
LogP3.75
Rot. Bonds6

About N-[(1S)-1-(4-fluorophenyl)ethyl]-2-methoxy-5-(4-methylpiperidin-1-yl)sulfonylbenzamide

N-[(1S)-1-(4-fluorophenyl)ethyl]-2-methoxy-5-(4-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 94012776) has the molecular formula C22H27FN2O4S and a molecular weight of 434.53 g/mol. Its IUPAC name is N-[(1S)-1-(4-fluorophenyl)ethyl]-2-methoxy-5-(4-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-fluorophenyl)ethyl]-2-methoxy-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
PubChem CID94012776
Molecular FormulaC22H27FN2O4S
Molecular Weight434.53 g/mol
Exact Mass434.17
IUPAC NameN-[(1S)-1-(4-fluorophenyl)ethyl]-2-methoxy-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCOc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)N[C@@H](C)c1ccc(F)cc1
InChIInChI=1S/C22H27FN2O4S/c1-15-10-12-25(13-11-15)30(27,28)19-8-9-21(29-3)20(14-19)22(26)24-16(2)17-4-6-18(23)7-5-17/h4-9,14-16H,10-13H2,1-3H3,(H,24,26)/t16-/m0/s1
InChIKeyGDRKYAGSTAEOOO-INIZCTEOSA-N
XLogP3.75
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-methyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 94018529
2-methyl-N-[1-(4-methylphenyl)ethyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 43876623
2-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 28575758
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide
CID 92671765
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide
CID 92671764
N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-2-methoxy-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 43882728
2-methoxy-N-[(1S)-1-(4-methoxyphenyl)ethyl]-5-morpholin-4-ylsulfonylbenzamide
CID 28631613
2-methoxy-5-(4-methylpiperazin-1-yl)sulfonyl-N-(1-phenylethyl)benzamide
CID 132665450
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-methyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 133166535
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 41077425
2-chloro-N-[1-(4-ethylphenyl)ethyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 133209970
2-methoxy-5-(4-methylpiperidin-1-yl)sulfonyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide
CID 133191413

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-2-methoxy-5-(4-methylpiperidin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-2-methoxy-5-(4-methylpiperidin-1-yl)sulfonylbenzamide (CID 94012776) is N-[(1S)-1-(4-fluorophenyl)ethyl]-2-methoxy-5-(4-methylpiperidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[(1S)-1-(4-fluorophenyl)ethyl]-2-methoxy-5-(4-methylpiperidin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[(1S)-1-(4-fluorophenyl)ethyl]-2-methoxy-5-(4-methylpiperidin-1-yl)sulfonylbenzamide is COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)N[C@@H](C)c1ccc(F)cc1.
What is the InChIKey of N-[(1S)-1-(4-fluorophenyl)ethyl]-2-methoxy-5-(4-methylpiperidin-1-yl)sulfonylbenzamide?
The InChIKey is GDRKYAGSTAEOOO-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27FN2O4S/c1-15-10-12-25(13-11-15)30(27,28)19-8-9-21(29-3)20(14-19)22(26)24-16(2)17-4-6-18(23)7-5-17/h4-9,14-16H,10-13H2,1-3H3,(H,24,26)/t16-/m0/s1.
What are the key properties of N-[(1S)-1-(4-fluorophenyl)ethyl]-2-methoxy-5-(4-methylpiperidin-1-yl)sulfonylbenzamide?
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-methoxy-5-(4-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 434.53 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-fluorophenyl)ethyl]-2-methoxy-5-(4-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 94012776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).