N-[(3-ethoxyphenyl)methyl]-3-(4-methylpiperidin-1-yl)sulfonylbenzamide

C22H28N2O4S — CID 53285618

IUPACN-[(3-ethoxyphenyl)methyl]-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCCOc1cccc(CNC(=O)c2cccc(S(=O)(=O)N3CCC(C)CC3)c2)c1
InChIInChI=1S/C22H28N2O4S/c1-3-28-20-8-4-6-18(14-20)16-23-22(25)19-7-5-9-21(15-19)29(26,27)24-12-10-17(2)11-13-24/h4-9,14-15,17H,3,10-13,16H2,1-2H3,(H,23,25)
InChIKeyUEWQEAPKEMQBKQ-UHFFFAOYSA-N
MW416.54 g/mol
LogP3.44
Rot. Bonds7

About N-[(3-ethoxyphenyl)methyl]-3-(4-methylpiperidin-1-yl)sulfonylbenzamide

N-[(3-ethoxyphenyl)methyl]-3-(4-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 53285618) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is N-[(3-ethoxyphenyl)methyl]-3-(4-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[(3-ethoxyphenyl)methyl]-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
PubChem CID53285618
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC NameN-[(3-ethoxyphenyl)methyl]-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCCOc1cccc(CNC(=O)c2cccc(S(=O)(=O)N3CCC(C)CC3)c2)c1
InChIInChI=1S/C22H28N2O4S/c1-3-28-20-8-4-6-18(14-20)16-23-22(25)19-7-5-9-21(15-19)29(26,27)24-12-10-17(2)11-13-24/h4-9,14-15,17H,3,10-13,16H2,1-2H3,(H,23,25)
InChIKeyUEWQEAPKEMQBKQ-UHFFFAOYSA-N
XLogP3.44
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-ethoxyphenyl)methyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 53286046
1-(benzenesulfonyl)-N-[(3-ethoxyphenyl)methyl]piperidine-4-carboxamide
CID 94002807
3-(azepan-1-ylsulfonyl)-N-[(4-ethoxyphenyl)methyl]benzamide
CID 53285754
3-(4-methylpiperidin-1-yl)sulfonyl-N-pentylbenzamide
CID 109063454
N-[(2-ethoxy-4-pyridinyl)methyl]-3-piperidin-1-ylsulfonylbenzamide
CID 55707675
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide
CID 43917996
N-[(3,5-dimethoxyphenyl)methyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 46586668
N-[(3-ethoxyphenyl)methyl]-3-methylbenzamide
CID 28572765
3-(4-methylpiperidin-1-yl)sulfonyl-N-(oxolan-2-ylmethyl)benzamide
CID 2953675
3-(4-acetylpiperazin-1-yl)sulfonyl-N-benzylbenzamide
CID 7945609
N-[(2-ethoxy-4-pyridinyl)methyl]-3-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 55707761
N-(2-cyclopentylsulfanylethyl)-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 100750646

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxyphenyl)methyl]-3-(4-methylpiperidin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[(3-ethoxyphenyl)methyl]-3-(4-methylpiperidin-1-yl)sulfonylbenzamide (CID 53285618) is N-[(3-ethoxyphenyl)methyl]-3-(4-methylpiperidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[(3-ethoxyphenyl)methyl]-3-(4-methylpiperidin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[(3-ethoxyphenyl)methyl]-3-(4-methylpiperidin-1-yl)sulfonylbenzamide is CCOc1cccc(CNC(=O)c2cccc(S(=O)(=O)N3CCC(C)CC3)c2)c1.
What is the InChIKey of N-[(3-ethoxyphenyl)methyl]-3-(4-methylpiperidin-1-yl)sulfonylbenzamide?
The InChIKey is UEWQEAPKEMQBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-3-28-20-8-4-6-18(14-20)16-23-22(25)19-7-5-9-21(15-19)29(26,27)24-12-10-17(2)11-13-24/h4-9,14-15,17H,3,10-13,16H2,1-2H3,(H,23,25).
What are the key properties of N-[(3-ethoxyphenyl)methyl]-3-(4-methylpiperidin-1-yl)sulfonylbenzamide?
N-[(3-ethoxyphenyl)methyl]-3-(4-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 416.54 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxyphenyl)methyl]-3-(4-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 53285618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).