5-[4-[(dimethylamino)methyl]-4-methoxypiperidine-1-carbonyl]-2,3-dimethylbenzenesulfonamide

C18H29N3O4S — CID 163318137

IUPAC5-[4-[(dimethylamino)methyl]-4-methoxypiperidine-1-carbonyl]-2,3-dimethylbenzenesulfonamide
SMILESCOC1(CN(C)C)CCN(C(=O)c2cc(C)c(C)c(S(N)(=O)=O)c2)CC1
InChIInChI=1S/C18H29N3O4S/c1-13-10-15(11-16(14(13)2)26(19,23)24)17(22)21-8-6-18(25-5,7-9-21)12-20(3)4/h10-11H,6-9,12H2,1-5H3,(H2,19,23,24)
InChIKeyLUUSJJUPWPEMSU-UHFFFAOYSA-N
MW383.51 g/mol
LogP1.13
Rot. Bonds5

About 5-[4-[(dimethylamino)methyl]-4-methoxypiperidine-1-carbonyl]-2,3-dimethylbenzenesulfonamide

5-[4-[(dimethylamino)methyl]-4-methoxypiperidine-1-carbonyl]-2,3-dimethylbenzenesulfonamide (PubChem CID 163318137) has the molecular formula C18H29N3O4S and a molecular weight of 383.51 g/mol. Its IUPAC name is 5-[4-[(dimethylamino)methyl]-4-methoxypiperidine-1-carbonyl]-2,3-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name5-[4-[(dimethylamino)methyl]-4-methoxypiperidine-1-carbonyl]-2,3-dimethylbenzenesulfonamide
PubChem CID163318137
Molecular FormulaC18H29N3O4S
Molecular Weight383.51 g/mol
Exact Mass383.19
IUPAC Name5-[4-[(dimethylamino)methyl]-4-methoxypiperidine-1-carbonyl]-2,3-dimethylbenzenesulfonamide
SMILESCOC1(CN(C)C)CCN(C(=O)c2cc(C)c(C)c(S(N)(=O)=O)c2)CC1
InChIInChI=1S/C18H29N3O4S/c1-13-10-15(11-16(14(13)2)26(19,23)24)17(22)21-8-6-18(25-5,7-9-21)12-20(3)4/h10-11H,6-9,12H2,1-5H3,(H2,19,23,24)
InChIKeyLUUSJJUPWPEMSU-UHFFFAOYSA-N
XLogP1.13
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(dimethylamino)methyl]-4-methoxypiperidine-1-carbonyl]-2,3-dimethylbenzenesulfonamide?
The IUPAC name of 5-[4-[(dimethylamino)methyl]-4-methoxypiperidine-1-carbonyl]-2,3-dimethylbenzenesulfonamide (CID 163318137) is 5-[4-[(dimethylamino)methyl]-4-methoxypiperidine-1-carbonyl]-2,3-dimethylbenzenesulfonamide.
What is the SMILES notation for 5-[4-[(dimethylamino)methyl]-4-methoxypiperidine-1-carbonyl]-2,3-dimethylbenzenesulfonamide?
The canonical SMILES for 5-[4-[(dimethylamino)methyl]-4-methoxypiperidine-1-carbonyl]-2,3-dimethylbenzenesulfonamide is COC1(CN(C)C)CCN(C(=O)c2cc(C)c(C)c(S(N)(=O)=O)c2)CC1.
What is the InChIKey of 5-[4-[(dimethylamino)methyl]-4-methoxypiperidine-1-carbonyl]-2,3-dimethylbenzenesulfonamide?
The InChIKey is LUUSJJUPWPEMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4S/c1-13-10-15(11-16(14(13)2)26(19,23)24)17(22)21-8-6-18(25-5,7-9-21)12-20(3)4/h10-11H,6-9,12H2,1-5H3,(H2,19,23,24).
What are the key properties of 5-[4-[(dimethylamino)methyl]-4-methoxypiperidine-1-carbonyl]-2,3-dimethylbenzenesulfonamide?
5-[4-[(dimethylamino)methyl]-4-methoxypiperidine-1-carbonyl]-2,3-dimethylbenzenesulfonamide has a molecular weight of 383.51 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(dimethylamino)methyl]-4-methoxypiperidine-1-carbonyl]-2,3-dimethylbenzenesulfonamide is sourced from PubChem (CID 163318137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).