N-[2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl]-4-methylbenzenesulfonamide

C24H33NO3S — CID 2951140

IUPACN-[2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl]-4-methylbenzenesulfonamide
SMILESCCC1(C)CC(CCNS(=O)(=O)c2ccc(C)cc2)(c2ccc(C)cc2)CCO1
InChIInChI=1S/C24H33NO3S/c1-5-23(4)18-24(15-17-28-23,21-10-6-19(2)7-11-21)14-16-25-29(26,27)22-12-8-20(3)9-13-22/h6-13,25H,5,14-18H2,1-4H3
InChIKeyZXZVWAIFXMVYPV-UHFFFAOYSA-N
MW415.60 g/mol
LogP4.89
Rot. Bonds7

About N-[2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl]-4-methylbenzenesulfonamide

N-[2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl]-4-methylbenzenesulfonamide (PubChem CID 2951140) has the molecular formula C24H33NO3S and a molecular weight of 415.60 g/mol. Its IUPAC name is N-[2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl]-4-methylbenzenesulfonamide
PubChem CID2951140
Molecular FormulaC24H33NO3S
Molecular Weight415.60 g/mol
Exact Mass415.22
IUPAC NameN-[2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl]-4-methylbenzenesulfonamide
SMILESCCC1(C)CC(CCNS(=O)(=O)c2ccc(C)cc2)(c2ccc(C)cc2)CCO1
InChIInChI=1S/C24H33NO3S/c1-5-23(4)18-24(15-17-28-23,21-10-6-19(2)7-11-21)14-16-25-29(26,27)22-12-8-20(3)9-13-22/h6-13,25H,5,14-18H2,1-4H3
InChIKeyZXZVWAIFXMVYPV-UHFFFAOYSA-N
XLogP4.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.60
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl]-4-methylbenzenesulfonamide (CID 2951140) is N-[2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl]-4-methylbenzenesulfonamide is CCC1(C)CC(CCNS(=O)(=O)c2ccc(C)cc2)(c2ccc(C)cc2)CCO1.
What is the InChIKey of N-[2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl]-4-methylbenzenesulfonamide?
The InChIKey is ZXZVWAIFXMVYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO3S/c1-5-23(4)18-24(15-17-28-23,21-10-6-19(2)7-11-21)14-16-25-29(26,27)22-12-8-20(3)9-13-22/h6-13,25H,5,14-18H2,1-4H3.
What are the key properties of N-[2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl]-4-methylbenzenesulfonamide?
N-[2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl]-4-methylbenzenesulfonamide has a molecular weight of 415.60 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 2951140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).