N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide

C21H25N3O6S — CID 46486198

IUPACN-[(4-ethoxy-3-methoxyphenyl)methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
SMILESCCOc1ccc(CNC(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)cc1OC
InChIInChI=1S/C21H25N3O6S/c1-3-30-18-8-7-15(11-19(18)29-2)13-23-21(26)16-5-4-6-17(12-16)31(27,28)24-10-9-22-20(25)14-24/h4-8,11-12H,3,9-10,13-14H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyVEYIJRKUCOVFTF-UHFFFAOYSA-N
MW447.51 g/mol
LogP1.14
Rot. Bonds8

About N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide

N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide (PubChem CID 46486198) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[(4-ethoxy-3-methoxyphenyl)methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
PubChem CID46486198
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC NameN-[(4-ethoxy-3-methoxyphenyl)methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
SMILESCCOc1ccc(CNC(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)cc1OC
InChIInChI=1S/C21H25N3O6S/c1-3-30-18-8-7-15(11-19(18)29-2)13-23-21(26)16-5-4-6-17(12-16)31(27,28)24-10-9-22-20(25)14-24/h4-8,11-12H,3,9-10,13-14H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyVEYIJRKUCOVFTF-UHFFFAOYSA-N
XLogP1.14
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[2-(methoxymethyl)phenyl]methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 30855899
N-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-3-piperidin-1-ylsulfonylbenzamide
CID 46477327
N-[[3-(methoxymethyl)phenyl]methyl]-4-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 55727586
N-(2-amino-2-methylpropyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide;hydrochloride
CID 119630422
N-[(2R)-2-(ethylamino)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 120653983
N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 46486188
N-[(5-chlorothiophen-2-yl)methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 32833995
methyl 2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]-3-phenylpropanoate
CID 42946802
3-(azepan-1-ylsulfonyl)-N-[(4-ethoxyphenyl)methyl]benzamide
CID 53285754
N-[3-(N-ethylanilino)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 25332368
N-[(2-ethoxy-4-pyridinyl)methyl]-3-piperidin-1-ylsulfonylbenzamide
CID 55707675
N-(7-methyloctyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 36619157

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide (CID 46486198) is N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide is CCOc1ccc(CNC(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)cc1OC.
What is the InChIKey of N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide?
The InChIKey is VEYIJRKUCOVFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-3-30-18-8-7-15(11-19(18)29-2)13-23-21(26)16-5-4-6-17(12-16)31(27,28)24-10-9-22-20(25)14-24/h4-8,11-12H,3,9-10,13-14H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide?
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide has a molecular weight of 447.51 g/mol, XLogP of 1.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 46486198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).