N-[(2R)-3,6-dimethyl-1-phenylmethoxyhepta-3,4-dien-2-yl]-4-methylbenzenesulfonamide

C23H29NO3S — CID 101360454

IUPACN-[(2R)-3,6-dimethyl-1-phenylmethoxyhepta-3,4-dien-2-yl]-4-methylbenzenesulfonamide
SMILESCC(=C=CC(C)C)[C@H](COCc1ccccc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H29NO3S/c1-18(2)10-13-20(4)23(17-27-16-21-8-6-5-7-9-21)24-28(25,26)22-14-11-19(3)12-15-22/h5-12,14-15,18,23-24H,16-17H2,1-4H3/t13?,23-/m0/s1
InChIKeyDYMQVGLMJATHTI-XXXNXYCNSA-N
MW399.56 g/mol
LogP4.62
Rot. Bonds9

About N-[(2R)-3,6-dimethyl-1-phenylmethoxyhepta-3,4-dien-2-yl]-4-methylbenzenesulfonamide

N-[(2R)-3,6-dimethyl-1-phenylmethoxyhepta-3,4-dien-2-yl]-4-methylbenzenesulfonamide (PubChem CID 101360454) has the molecular formula C23H29NO3S and a molecular weight of 399.56 g/mol. Its IUPAC name is N-[(2R)-3,6-dimethyl-1-phenylmethoxyhepta-3,4-dien-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-3,6-dimethyl-1-phenylmethoxyhepta-3,4-dien-2-yl]-4-methylbenzenesulfonamide
PubChem CID101360454
Molecular FormulaC23H29NO3S
Molecular Weight399.56 g/mol
Exact Mass399.19
IUPAC NameN-[(2R)-3,6-dimethyl-1-phenylmethoxyhepta-3,4-dien-2-yl]-4-methylbenzenesulfonamide
SMILESCC(=C=CC(C)C)[C@H](COCc1ccccc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H29NO3S/c1-18(2)10-13-20(4)23(17-27-16-21-8-6-5-7-9-21)24-28(25,26)22-14-11-19(3)12-15-22/h5-12,14-15,18,23-24H,16-17H2,1-4H3/t13?,23-/m0/s1
InChIKeyDYMQVGLMJATHTI-XXXNXYCNSA-N
XLogP4.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(2R)-3,6-dimethyl-1-phenylmethoxyhepta-3,4-dien-2-yl]-4-methylbenzenesulfonamide with MolForge

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Related Compounds

4-methyl-N-[(2S)-4-oxo-1-phenylmethoxybutan-2-yl]benzenesulfonamide
CID 135006308
benzyl (2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 12819533
O-[(2S)-3,6-dimethyl-1-phenylmethoxyhepta-3,4-dien-2-yl]hydroxylamine
CID 101488296
benzyl (2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 22215096
4-methyl-N-[(3S)-4-oxo-1-phenylpentan-3-yl]benzenesulfonamide
CID 71199596
[(2S,3R,4R,5S)-5-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3,4,6-tris(phenylmethoxy)hexyl] acetate
CID 101391047
[(2S,3R,4R,5R)-5-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3,4,6-tris(phenylmethoxy)hexyl] acetate
CID 101391042
4-methyl-N-[(3R,4R)-3-(phenylmethoxymethyl)octan-4-yl]benzenesulfonamide
CID 11361692
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl fluoride
CID 175585401
3-methylbut-2-enyl 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 10715259
[(3R)-4-methylpent-1-yn-3-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 76764403
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3690831

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3,6-dimethyl-1-phenylmethoxyhepta-3,4-dien-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2R)-3,6-dimethyl-1-phenylmethoxyhepta-3,4-dien-2-yl]-4-methylbenzenesulfonamide (CID 101360454) is N-[(2R)-3,6-dimethyl-1-phenylmethoxyhepta-3,4-dien-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2R)-3,6-dimethyl-1-phenylmethoxyhepta-3,4-dien-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2R)-3,6-dimethyl-1-phenylmethoxyhepta-3,4-dien-2-yl]-4-methylbenzenesulfonamide is CC(=C=CC(C)C)[C@H](COCc1ccccc1)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(2R)-3,6-dimethyl-1-phenylmethoxyhepta-3,4-dien-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is DYMQVGLMJATHTI-XXXNXYCNSA-N. The full InChI is InChI=1S/C23H29NO3S/c1-18(2)10-13-20(4)23(17-27-16-21-8-6-5-7-9-21)24-28(25,26)22-14-11-19(3)12-15-22/h5-12,14-15,18,23-24H,16-17H2,1-4H3/t13?,23-/m0/s1.
What are the key properties of N-[(2R)-3,6-dimethyl-1-phenylmethoxyhepta-3,4-dien-2-yl]-4-methylbenzenesulfonamide?
N-[(2R)-3,6-dimethyl-1-phenylmethoxyhepta-3,4-dien-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 399.56 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3,6-dimethyl-1-phenylmethoxyhepta-3,4-dien-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 101360454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).