N-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-3-piperidin-1-ylsulfonylbenzamide

C24H31N3O6S — CID 46477327

IUPACN-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-3-piperidin-1-ylsulfonylbenzamide
SMILESCOc1cc(CNC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)ccc1OCC(=O)N(C)C
InChIInChI=1S/C24H31N3O6S/c1-26(2)23(28)17-33-21-11-10-18(14-22(21)32-3)16-25-24(29)19-8-7-9-20(15-19)34(30,31)27-12-5-4-6-13-27/h7-11,14-15H,4-6,12-13,16-17H2,1-3H3,(H,25,29)
InChIKeyKMMXGQKHOIYCGM-UHFFFAOYSA-N
MW489.59 g/mol
LogP2.27
Rot. Bonds9

About N-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-3-piperidin-1-ylsulfonylbenzamide

N-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-3-piperidin-1-ylsulfonylbenzamide (PubChem CID 46477327) has the molecular formula C24H31N3O6S and a molecular weight of 489.59 g/mol. Its IUPAC name is N-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-3-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-3-piperidin-1-ylsulfonylbenzamide
PubChem CID46477327
Molecular FormulaC24H31N3O6S
Molecular Weight489.59 g/mol
Exact Mass489.19
IUPAC NameN-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-3-piperidin-1-ylsulfonylbenzamide
SMILESCOc1cc(CNC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)ccc1OCC(=O)N(C)C
InChIInChI=1S/C24H31N3O6S/c1-26(2)23(28)17-33-21-11-10-18(14-22(21)32-3)16-25-24(29)19-8-7-9-20(15-19)34(30,31)27-12-5-4-6-13-27/h7-11,14-15H,4-6,12-13,16-17H2,1-3H3,(H,25,29)
InChIKeyKMMXGQKHOIYCGM-UHFFFAOYSA-N
XLogP2.27
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(cyclopentylsulfamoyl)-N-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]benzamide
CID 46477179
3-(azepan-1-ylsulfonyl)-N-[(4-ethoxyphenyl)methyl]benzamide
CID 53285754
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 46486198
N-[(3-methoxy-4-propoxyphenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 55632582
N-[2-(2-methoxyphenoxy)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 43009482
N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 46486188
N-[(2-ethoxy-4-pyridinyl)methyl]-3-piperidin-1-ylsulfonylbenzamide
CID 55707675
3-(azepan-1-ylsulfonyl)-N-[(4-chlorophenyl)methyl]benzamide
CID 2597746
N-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 24979668
3-methoxy-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-4-propan-2-yloxybenzamide
CID 55381469
3-piperidin-1-ylsulfonyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 26446820
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-piperidin-1-ylsulfonylthiophene-2-carboxamide
CID 46486195

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-3-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-3-piperidin-1-ylsulfonylbenzamide (CID 46477327) is N-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-3-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-3-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-3-piperidin-1-ylsulfonylbenzamide is COc1cc(CNC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)ccc1OCC(=O)N(C)C.
What is the InChIKey of N-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-3-piperidin-1-ylsulfonylbenzamide?
The InChIKey is KMMXGQKHOIYCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O6S/c1-26(2)23(28)17-33-21-11-10-18(14-22(21)32-3)16-25-24(29)19-8-7-9-20(15-19)34(30,31)27-12-5-4-6-13-27/h7-11,14-15H,4-6,12-13,16-17H2,1-3H3,(H,25,29).
What are the key properties of N-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-3-piperidin-1-ylsulfonylbenzamide?
N-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-3-piperidin-1-ylsulfonylbenzamide has a molecular weight of 489.59 g/mol, XLogP of 2.27, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-3-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 46477327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).