3,3-dimethyl-N-(oxan-4-ylmethyl)-N-piperidin-4-ylbutane-1-sulfonamide

C17H34N2O3S — CID 70645831

IUPAC3,3-dimethyl-N-(oxan-4-ylmethyl)-N-piperidin-4-ylbutane-1-sulfonamide
SMILESCC(C)(C)CCS(=O)(=O)N(CC1CCOCC1)C1CCNCC1
InChIInChI=1S/C17H34N2O3S/c1-17(2,3)8-13-23(20,21)19(16-4-9-18-10-5-16)14-15-6-11-22-12-7-15/h15-16,18H,4-14H2,1-3H3
InChIKeyVYXQIFHCTBSTSX-UHFFFAOYSA-N
MW346.54 g/mol
LogP2.23
Rot. Bonds6

About 3,3-dimethyl-N-(oxan-4-ylmethyl)-N-piperidin-4-ylbutane-1-sulfonamide

3,3-dimethyl-N-(oxan-4-ylmethyl)-N-piperidin-4-ylbutane-1-sulfonamide (PubChem CID 70645831) has the molecular formula C17H34N2O3S and a molecular weight of 346.54 g/mol. Its IUPAC name is 3,3-dimethyl-N-(oxan-4-ylmethyl)-N-piperidin-4-ylbutane-1-sulfonamide.

Molecular Properties

Compound Name3,3-dimethyl-N-(oxan-4-ylmethyl)-N-piperidin-4-ylbutane-1-sulfonamide
PubChem CID70645831
Molecular FormulaC17H34N2O3S
Molecular Weight346.54 g/mol
Exact Mass346.23
IUPAC Name3,3-dimethyl-N-(oxan-4-ylmethyl)-N-piperidin-4-ylbutane-1-sulfonamide
SMILESCC(C)(C)CCS(=O)(=O)N(CC1CCOCC1)C1CCNCC1
InChIInChI=1S/C17H34N2O3S/c1-17(2,3)8-13-23(20,21)19(16-4-9-18-10-5-16)14-15-6-11-22-12-7-15/h15-16,18H,4-14H2,1-3H3
InChIKeyVYXQIFHCTBSTSX-UHFFFAOYSA-N
XLogP2.23
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.54
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-(oxan-4-ylmethyl)-N-piperidin-4-ylbutane-1-sulfonamide?
The IUPAC name of 3,3-dimethyl-N-(oxan-4-ylmethyl)-N-piperidin-4-ylbutane-1-sulfonamide (CID 70645831) is 3,3-dimethyl-N-(oxan-4-ylmethyl)-N-piperidin-4-ylbutane-1-sulfonamide.
What is the SMILES notation for 3,3-dimethyl-N-(oxan-4-ylmethyl)-N-piperidin-4-ylbutane-1-sulfonamide?
The canonical SMILES for 3,3-dimethyl-N-(oxan-4-ylmethyl)-N-piperidin-4-ylbutane-1-sulfonamide is CC(C)(C)CCS(=O)(=O)N(CC1CCOCC1)C1CCNCC1.
What is the InChIKey of 3,3-dimethyl-N-(oxan-4-ylmethyl)-N-piperidin-4-ylbutane-1-sulfonamide?
The InChIKey is VYXQIFHCTBSTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2O3S/c1-17(2,3)8-13-23(20,21)19(16-4-9-18-10-5-16)14-15-6-11-22-12-7-15/h15-16,18H,4-14H2,1-3H3.
What are the key properties of 3,3-dimethyl-N-(oxan-4-ylmethyl)-N-piperidin-4-ylbutane-1-sulfonamide?
3,3-dimethyl-N-(oxan-4-ylmethyl)-N-piperidin-4-ylbutane-1-sulfonamide has a molecular weight of 346.54 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-(oxan-4-ylmethyl)-N-piperidin-4-ylbutane-1-sulfonamide is sourced from PubChem (CID 70645831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).