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

C21H27N3O4S — CID 53286046

IUPACN-[(3-ethoxyphenyl)methyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCCOc1cccc(CNC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c1
InChIInChI=1S/C21H27N3O4S/c1-3-28-19-8-4-6-17(14-19)16-22-21(25)18-7-5-9-20(15-18)29(26,27)24-12-10-23(2)11-13-24/h4-9,14-15H,3,10-13,16H2,1-2H3,(H,22,25)
InChIKeyBWLYNFXKOHYJSD-UHFFFAOYSA-N
MW417.53 g/mol
LogP1.95
Rot. Bonds7

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

N-[(3-ethoxyphenyl)methyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 53286046) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is N-[(3-ethoxyphenyl)methyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[(3-ethoxyphenyl)methyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
PubChem CID53286046
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC NameN-[(3-ethoxyphenyl)methyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCCOc1cccc(CNC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c1
InChIInChI=1S/C21H27N3O4S/c1-3-28-19-8-4-6-17(14-19)16-22-21(25)18-7-5-9-20(15-18)29(26,27)24-12-10-23(2)11-13-24/h4-9,14-15H,3,10-13,16H2,1-2H3,(H,22,25)
InChIKeyBWLYNFXKOHYJSD-UHFFFAOYSA-N
XLogP1.95
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-ethoxyphenyl)methyl]-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 53285618
3-(azepan-1-ylsulfonyl)-N-[(4-ethoxyphenyl)methyl]benzamide
CID 53285754
N-[3-(3-methoxyphenyl)propyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99969119
1-(benzenesulfonyl)-N-[(3-ethoxyphenyl)methyl]piperidine-4-carboxamide
CID 94002807
N-[(2-ethoxy-4-pyridinyl)methyl]-3-piperidin-1-ylsulfonylbenzamide
CID 55707675
3-(4-methylpiperazin-1-yl)sulfonyl-N-[(4-morpholin-4-ylphenyl)methyl]benzamide
CID 50946670
3-(4-acetylpiperazin-1-yl)sulfonyl-N-benzylbenzamide
CID 7945609
methyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methylcarbamoyl]benzoate
CID 108736156
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 26251750
N-[(3-ethoxyphenyl)methyl]-3-methylbenzamide
CID 28572765
N'-(4-ethoxybenzoyl)-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 27620051
3-(4-benzylpiperazin-1-yl)sulfonyl-N-(4-ethoxyphenyl)benzamide
CID 26915695

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxyphenyl)methyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[(3-ethoxyphenyl)methyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide (CID 53286046) is N-[(3-ethoxyphenyl)methyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[(3-ethoxyphenyl)methyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[(3-ethoxyphenyl)methyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide is CCOc1cccc(CNC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c1.
What is the InChIKey of N-[(3-ethoxyphenyl)methyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is BWLYNFXKOHYJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-3-28-19-8-4-6-17(14-19)16-22-21(25)18-7-5-9-20(15-18)29(26,27)24-12-10-23(2)11-13-24/h4-9,14-15H,3,10-13,16H2,1-2H3,(H,22,25).
What are the key properties of N-[(3-ethoxyphenyl)methyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
N-[(3-ethoxyphenyl)methyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 417.53 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxyphenyl)methyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 53286046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).