N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide

C23H30N2O5S — CID 133210137

IUPACN-[1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(OC)c(C(C)NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c1
InChIInChI=1S/C23H30N2O5S/c1-16-8-9-18(14-22(16)31(27,28)25-12-6-5-7-13-25)23(26)24-17(2)20-15-19(29-3)10-11-21(20)30-4/h8-11,14-15,17H,5-7,12-13H2,1-4H3,(H,24,26)
InChIKeyQTUFHNOHSJVPFJ-UHFFFAOYSA-N
MW446.57 g/mol
LogP3.68
Rot. Bonds7

About N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide

N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide (PubChem CID 133210137) has the molecular formula C23H30N2O5S and a molecular weight of 446.57 g/mol. Its IUPAC name is N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
PubChem CID133210137
Molecular FormulaC23H30N2O5S
Molecular Weight446.57 g/mol
Exact Mass446.19
IUPAC NameN-[1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(OC)c(C(C)NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c1
InChIInChI=1S/C23H30N2O5S/c1-16-8-9-18(14-22(16)31(27,28)25-12-6-5-7-13-25)23(26)24-17(2)20-15-19(29-3)10-11-21(20)30-4/h8-11,14-15,17H,5-7,12-13H2,1-4H3,(H,24,26)
InChIKeyQTUFHNOHSJVPFJ-UHFFFAOYSA-N
XLogP3.68
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9477031
3-(azepan-1-ylsulfonyl)-4-methoxy-N-[(1S)-1-(2-methoxyphenyl)ethyl]benzamide
CID 26883151
4-methyl-3-pyrrolidin-1-ylsulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide
CID 133217956
N-(2,5-dimethoxyphenyl)-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 19059853
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carboxamide
CID 51955734
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3,4-dimethylbenzamide
CID 9477021
3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-4-methylbenzamide
CID 28635502
N-[(1S)-1-(2-methoxyphenyl)ethyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 26883051
3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzamide
CID 26883024
N-[1-(2-bromophenyl)ethyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 112762593
4-fluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 26618996
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carboxamide;hydrochloride
CID 55472747

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide (CID 133210137) is N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide is COc1ccc(OC)c(C(C)NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c1.
What is the InChIKey of N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide?
The InChIKey is QTUFHNOHSJVPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5S/c1-16-8-9-18(14-22(16)31(27,28)25-12-6-5-7-13-25)23(26)24-17(2)20-15-19(29-3)10-11-21(20)30-4/h8-11,14-15,17H,5-7,12-13H2,1-4H3,(H,24,26).
What are the key properties of N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide?
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide has a molecular weight of 446.57 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 133210137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).