4-methyl-N-[(3R,4R)-3-(phenylmethoxymethyl)octan-4-yl]benzenesulfonamide

C23H33NO3S — CID 11361692

IUPAC4-methyl-N-[(3R,4R)-3-(phenylmethoxymethyl)octan-4-yl]benzenesulfonamide
SMILESCCCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](CC)COCc1ccccc1
InChIInChI=1S/C23H33NO3S/c1-4-6-12-23(24-28(25,26)22-15-13-19(3)14-16-22)21(5-2)18-27-17-20-10-8-7-9-11-20/h7-11,13-16,21,23-24H,4-6,12,17-18H2,1-3H3/t21-,23+/m0/s1
InChIKeyITBMQUYEGNTDTJ-JTHBVZDNSA-N
MW403.59 g/mol
LogP5.08
Rot. Bonds12

About 4-methyl-N-[(3R,4R)-3-(phenylmethoxymethyl)octan-4-yl]benzenesulfonamide

4-methyl-N-[(3R,4R)-3-(phenylmethoxymethyl)octan-4-yl]benzenesulfonamide (PubChem CID 11361692) has the molecular formula C23H33NO3S and a molecular weight of 403.59 g/mol. Its IUPAC name is 4-methyl-N-[(3R,4R)-3-(phenylmethoxymethyl)octan-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(3R,4R)-3-(phenylmethoxymethyl)octan-4-yl]benzenesulfonamide
PubChem CID11361692
Molecular FormulaC23H33NO3S
Molecular Weight403.59 g/mol
Exact Mass403.22
IUPAC Name4-methyl-N-[(3R,4R)-3-(phenylmethoxymethyl)octan-4-yl]benzenesulfonamide
SMILESCCCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](CC)COCc1ccccc1
InChIInChI=1S/C23H33NO3S/c1-4-6-12-23(24-28(25,26)22-15-13-19(3)14-16-22)21(5-2)18-27-17-20-10-8-7-9-11-20/h7-11,13-16,21,23-24H,4-6,12,17-18H2,1-3H3/t21-,23+/m0/s1
InChIKeyITBMQUYEGNTDTJ-JTHBVZDNSA-N
XLogP5.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.59
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-methyl-N-[(3R,4R)-3-(phenylmethoxymethyl)octan-4-yl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3S,4R)-2,2-dimethyl-4-(phenylmethoxymethyl)octan-3-yl]-4-methylbenzenesulfonamide
CID 11475965
4-methyl-N-(3-methyl-1-phenylnonan-4-yl)benzenesulfonamide
CID 171485855
4-methyl-N-[(2S)-4-oxo-1-phenylmethoxybutan-2-yl]benzenesulfonamide
CID 135006308
[(2S,3R,4R,5R)-5-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3,4,6-tris(phenylmethoxy)hexyl] acetate
CID 101391042
[(2S,3R,4R,5S)-5-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3,4,6-tris(phenylmethoxy)hexyl] acetate
CID 101391047
N-[(2S,3S,4S)-3-bromo-4-hydroxy-1-[(R)-phenylsulfinyl]octan-2-yl]-4-methylbenzenesulfonamide
CID 11420680
4-methyl-N-[(2S)-1-phenylpentan-2-yl]benzenesulfonamide
CID 45102181
N-[(2R)-3,6-dimethyl-1-phenylmethoxyhepta-3,4-dien-2-yl]-4-methylbenzenesulfonamide
CID 101360454
[3-(hexadecoxymethyl)-4-phenylmethoxybutyl] 4-methylbenzenesulfonate
CID 19764317
N-[(1R,2S)-1-methoxy-1-phenylbutan-2-yl]-4-methylbenzenesulfonamide
CID 57408242
ethoxymethylbenzene;methane;1-methyl-4-methylsulfonylbenzene
CID 161269952
4-methyl-N-octan-3-ylbenzenesulfonamide
CID 11822147

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(3R,4R)-3-(phenylmethoxymethyl)octan-4-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(3R,4R)-3-(phenylmethoxymethyl)octan-4-yl]benzenesulfonamide (CID 11361692) is 4-methyl-N-[(3R,4R)-3-(phenylmethoxymethyl)octan-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(3R,4R)-3-(phenylmethoxymethyl)octan-4-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(3R,4R)-3-(phenylmethoxymethyl)octan-4-yl]benzenesulfonamide is CCCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](CC)COCc1ccccc1.
What is the InChIKey of 4-methyl-N-[(3R,4R)-3-(phenylmethoxymethyl)octan-4-yl]benzenesulfonamide?
The InChIKey is ITBMQUYEGNTDTJ-JTHBVZDNSA-N. The full InChI is InChI=1S/C23H33NO3S/c1-4-6-12-23(24-28(25,26)22-15-13-19(3)14-16-22)21(5-2)18-27-17-20-10-8-7-9-11-20/h7-11,13-16,21,23-24H,4-6,12,17-18H2,1-3H3/t21-,23+/m0/s1.
What are the key properties of 4-methyl-N-[(3R,4R)-3-(phenylmethoxymethyl)octan-4-yl]benzenesulfonamide?
4-methyl-N-[(3R,4R)-3-(phenylmethoxymethyl)octan-4-yl]benzenesulfonamide has a molecular weight of 403.59 g/mol, XLogP of 5.08, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(3R,4R)-3-(phenylmethoxymethyl)octan-4-yl]benzenesulfonamide is sourced from PubChem (CID 11361692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).