N-[1-(3-acetamidophenyl)ethyl]-3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide

C25H33N3O4S — CID 46598587

IUPACN-[1-(3-acetamidophenyl)ethyl]-3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCC(=O)Nc1cccc(C(C)NC(=O)c2cc(C)c(C)c(S(=O)(=O)N3CCC(C)CC3)c2)c1
InChIInChI=1S/C25H33N3O4S/c1-16-9-11-28(12-10-16)33(31,32)24-15-22(13-17(2)18(24)3)25(30)26-19(4)21-7-6-8-23(14-21)27-20(5)29/h6-8,13-16,19H,9-12H2,1-5H3,(H,26,30)(H,27,29)
InChIKeyRGTNCAKCSYHCFA-UHFFFAOYSA-N
MW471.62 g/mol
LogP4.17
Rot. Bonds6

About N-[1-(3-acetamidophenyl)ethyl]-3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide

N-[1-(3-acetamidophenyl)ethyl]-3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 46598587) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is N-[1-(3-acetamidophenyl)ethyl]-3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[1-(3-acetamidophenyl)ethyl]-3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
PubChem CID46598587
Molecular FormulaC25H33N3O4S
Molecular Weight471.62 g/mol
Exact Mass471.22
IUPAC NameN-[1-(3-acetamidophenyl)ethyl]-3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCC(=O)Nc1cccc(C(C)NC(=O)c2cc(C)c(C)c(S(=O)(=O)N3CCC(C)CC3)c2)c1
InChIInChI=1S/C25H33N3O4S/c1-16-9-11-28(12-10-16)33(31,32)24-15-22(13-17(2)18(24)3)25(30)26-19(4)21-7-6-8-23(14-21)27-20(5)29/h6-8,13-16,19H,9-12H2,1-5H3,(H,26,30)(H,27,29)
InChIKeyRGTNCAKCSYHCFA-UHFFFAOYSA-N
XLogP4.17
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 46521885
3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-pyridin-4-ylbenzamide
CID 27700270
4-(4-methylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)sulfonyl-N-[(1R)-1-phenylethyl]benzamide
CID 92874906
4-(4-methylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)sulfonyl-N-(1-phenylethyl)benzamide
CID 46349317
3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 55609512
3-(4-methylpiperidin-1-yl)sulfonyl-N-(1-phenylethyl)benzamide
CID 109063452
3-[[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-2-methylpropanoic acid
CID 119236545
[2-(3-fluoroanilino)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 27577417
N-(2-hydroxyethyl)-3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 78816617
4-(4-methylpiperidin-1-yl)sulfonyl-N-[(1R)-1-phenylethyl]benzamide
CID 7536036
3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 32624621
N-[1-(3-acetamidophenyl)ethyl]benzamide
CID 46468162

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-acetamidophenyl)ethyl]-3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[1-(3-acetamidophenyl)ethyl]-3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide (CID 46598587) is N-[1-(3-acetamidophenyl)ethyl]-3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[1-(3-acetamidophenyl)ethyl]-3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[1-(3-acetamidophenyl)ethyl]-3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide is CC(=O)Nc1cccc(C(C)NC(=O)c2cc(C)c(C)c(S(=O)(=O)N3CCC(C)CC3)c2)c1.
What is the InChIKey of N-[1-(3-acetamidophenyl)ethyl]-3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide?
The InChIKey is RGTNCAKCSYHCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4S/c1-16-9-11-28(12-10-16)33(31,32)24-15-22(13-17(2)18(24)3)25(30)26-19(4)21-7-6-8-23(14-21)27-20(5)29/h6-8,13-16,19H,9-12H2,1-5H3,(H,26,30)(H,27,29).
What are the key properties of N-[1-(3-acetamidophenyl)ethyl]-3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide?
N-[1-(3-acetamidophenyl)ethyl]-3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 471.62 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-acetamidophenyl)ethyl]-3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 46598587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).