N-methyl-N-(oxan-4-ylmethyl)-4-propan-2-ylbenzenesulfonamide

C16H25NO3S — CID 91905235

IUPACN-methyl-N-(oxan-4-ylmethyl)-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)N(C)CC2CCOCC2)cc1
InChIInChI=1S/C16H25NO3S/c1-13(2)15-4-6-16(7-5-15)21(18,19)17(3)12-14-8-10-20-11-9-14/h4-7,13-14H,8-12H2,1-3H3
InChIKeyIBLVILDIRDAZKH-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.86
Rot. Bonds5

About N-methyl-N-(oxan-4-ylmethyl)-4-propan-2-ylbenzenesulfonamide

N-methyl-N-(oxan-4-ylmethyl)-4-propan-2-ylbenzenesulfonamide (PubChem CID 91905235) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is N-methyl-N-(oxan-4-ylmethyl)-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-methyl-N-(oxan-4-ylmethyl)-4-propan-2-ylbenzenesulfonamide
PubChem CID91905235
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC NameN-methyl-N-(oxan-4-ylmethyl)-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)N(C)CC2CCOCC2)cc1
InChIInChI=1S/C16H25NO3S/c1-13(2)15-4-6-16(7-5-15)21(18,19)17(3)12-14-8-10-20-11-9-14/h4-7,13-14H,8-12H2,1-3H3
InChIKeyIBLVILDIRDAZKH-UHFFFAOYSA-N
XLogP2.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(oxan-4-ylmethyl)-4-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-methyl-N-(oxan-4-ylmethyl)-4-propan-2-ylbenzenesulfonamide (CID 91905235) is N-methyl-N-(oxan-4-ylmethyl)-4-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-methyl-N-(oxan-4-ylmethyl)-4-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-methyl-N-(oxan-4-ylmethyl)-4-propan-2-ylbenzenesulfonamide is CC(C)c1ccc(S(=O)(=O)N(C)CC2CCOCC2)cc1.
What is the InChIKey of N-methyl-N-(oxan-4-ylmethyl)-4-propan-2-ylbenzenesulfonamide?
The InChIKey is IBLVILDIRDAZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-13(2)15-4-6-16(7-5-15)21(18,19)17(3)12-14-8-10-20-11-9-14/h4-7,13-14H,8-12H2,1-3H3.
What are the key properties of N-methyl-N-(oxan-4-ylmethyl)-4-propan-2-ylbenzenesulfonamide?
N-methyl-N-(oxan-4-ylmethyl)-4-propan-2-ylbenzenesulfonamide has a molecular weight of 311.45 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(oxan-4-ylmethyl)-4-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 91905235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).