3-amino-N-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-2-methylbutanamide

C18H29N3O5S — CID 120501272

IUPAC3-amino-N-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-2-methylbutanamide
SMILESCOc1ccc(S(=O)(=O)N2CCC(NC(=O)C(C)C(C)N)CC2)cc1OC
InChIInChI=1S/C18H29N3O5S/c1-12(13(2)19)18(22)20-14-7-9-21(10-8-14)27(23,24)15-5-6-16(25-3)17(11-15)26-4/h5-6,11-14H,7-10,19H2,1-4H3,(H,20,22)
InChIKeyCSBJXIRYBKHIIJ-UHFFFAOYSA-N
MW399.51 g/mol
LogP0.96
Rot. Bonds7

About 3-amino-N-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-2-methylbutanamide

3-amino-N-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-2-methylbutanamide (PubChem CID 120501272) has the molecular formula C18H29N3O5S and a molecular weight of 399.51 g/mol. Its IUPAC name is 3-amino-N-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-2-methylbutanamide.

Molecular Properties

Compound Name3-amino-N-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-2-methylbutanamide
PubChem CID120501272
Molecular FormulaC18H29N3O5S
Molecular Weight399.51 g/mol
Exact Mass399.18
IUPAC Name3-amino-N-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-2-methylbutanamide
SMILESCOc1ccc(S(=O)(=O)N2CCC(NC(=O)C(C)C(C)N)CC2)cc1OC
InChIInChI=1S/C18H29N3O5S/c1-12(13(2)19)18(22)20-14-7-9-21(10-8-14)27(23,24)15-5-6-16(25-3)17(11-15)26-4/h5-6,11-14H,7-10,19H2,1-4H3,(H,20,22)
InChIKeyCSBJXIRYBKHIIJ-UHFFFAOYSA-N
XLogP0.96
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-dimethoxyphenyl)sulfonyl-N-methylpiperidin-4-amine
CID 119979838
4-amino-N-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]butanamide;hydrochloride
CID 119330409
N-cyclopentyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 1326017
N-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]acetamide
CID 49458559
2-methoxy-5-[4-(methylamino)piperidin-1-yl]sulfonylbenzamide;hydrochloride
CID 119979778
1-(3,4-dimethoxyphenyl)sulfonyl-4-(2-methylpropyl)piperidine
CID 171593389
N-cyclopropyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 6457392
1-(3,4-dimethoxyphenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90585253
N-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-3,4-dimethoxybenzamide
CID 108559133
methyl 2-methoxy-4-[4-(methylamino)piperidin-1-yl]sulfonylbenzoate
CID 120710099
(3S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-ol
CID 79031397
1-(3,4-dimethoxyphenyl)sulfonyl-N-propylpiperidine-4-carboxamide
CID 27256239

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-2-methylbutanamide?
The IUPAC name of 3-amino-N-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-2-methylbutanamide (CID 120501272) is 3-amino-N-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-2-methylbutanamide.
What is the SMILES notation for 3-amino-N-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-2-methylbutanamide?
The canonical SMILES for 3-amino-N-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-2-methylbutanamide is COc1ccc(S(=O)(=O)N2CCC(NC(=O)C(C)C(C)N)CC2)cc1OC.
What is the InChIKey of 3-amino-N-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-2-methylbutanamide?
The InChIKey is CSBJXIRYBKHIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O5S/c1-12(13(2)19)18(22)20-14-7-9-21(10-8-14)27(23,24)15-5-6-16(25-3)17(11-15)26-4/h5-6,11-14H,7-10,19H2,1-4H3,(H,20,22).
What are the key properties of 3-amino-N-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-2-methylbutanamide?
3-amino-N-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-2-methylbutanamide has a molecular weight of 399.51 g/mol, XLogP of 0.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-2-methylbutanamide is sourced from PubChem (CID 120501272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).