N-[(3S,4R)-2,2-dimethyl-4-(phenylmethoxymethyl)octan-3-yl]-4-methylbenzenesulfonamide

C25H37NO3S — CID 11475965

IUPACN-[(3S,4R)-2,2-dimethyl-4-(phenylmethoxymethyl)octan-3-yl]-4-methylbenzenesulfonamide
SMILESCCCC[C@@H](COCc1ccccc1)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(C)(C)C
InChIInChI=1S/C25H37NO3S/c1-6-7-13-22(19-29-18-21-11-9-8-10-12-21)24(25(3,4)5)26-30(27,28)23-16-14-20(2)15-17-23/h8-12,14-17,22,24,26H,6-7,13,18-19H2,1-5H3/t22-,24-/m0/s1
InChIKeyNPFACOFYLRODAD-UPVQGACJSA-N
MW431.64 g/mol
LogP5.71
Rot. Bonds11

About N-[(3S,4R)-2,2-dimethyl-4-(phenylmethoxymethyl)octan-3-yl]-4-methylbenzenesulfonamide

N-[(3S,4R)-2,2-dimethyl-4-(phenylmethoxymethyl)octan-3-yl]-4-methylbenzenesulfonamide (PubChem CID 11475965) has the molecular formula C25H37NO3S and a molecular weight of 431.64 g/mol. Its IUPAC name is N-[(3S,4R)-2,2-dimethyl-4-(phenylmethoxymethyl)octan-3-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3S,4R)-2,2-dimethyl-4-(phenylmethoxymethyl)octan-3-yl]-4-methylbenzenesulfonamide
PubChem CID11475965
Molecular FormulaC25H37NO3S
Molecular Weight431.64 g/mol
Exact Mass431.25
IUPAC NameN-[(3S,4R)-2,2-dimethyl-4-(phenylmethoxymethyl)octan-3-yl]-4-methylbenzenesulfonamide
SMILESCCCC[C@@H](COCc1ccccc1)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(C)(C)C
InChIInChI=1S/C25H37NO3S/c1-6-7-13-22(19-29-18-21-11-9-8-10-12-21)24(25(3,4)5)26-30(27,28)23-16-14-20(2)15-17-23/h8-12,14-17,22,24,26H,6-7,13,18-19H2,1-5H3/t22-,24-/m0/s1
InChIKeyNPFACOFYLRODAD-UPVQGACJSA-N
XLogP5.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.64
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(3S,4R)-2,2-dimethyl-4-(phenylmethoxymethyl)octan-3-yl]-4-methylbenzenesulfonamide with MolForge

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Related Compounds

4-methyl-N-[(3R,4R)-3-(phenylmethoxymethyl)octan-4-yl]benzenesulfonamide
CID 11361692
4-methyl-N-[(2S)-4-oxo-1-phenylmethoxybutan-2-yl]benzenesulfonamide
CID 135006308
N-[(1S,2R)-2-ethenyl-1-phenylhexyl]-4-methylbenzenesulfonamide
CID 5461273
4-methyl-N-[(2S)-1-phenylpentan-2-yl]benzenesulfonamide
CID 45102181
N-(3-ethenyl-1,1,1-trifluoroheptan-2-yl)-4-methylbenzenesulfonamide
CID 10497984
4-methyl-N-(3-methyl-1-phenylnonan-4-yl)benzenesulfonamide
CID 171485855
N-[(2R)-3,6-dimethyl-1-phenylmethoxyhepta-3,4-dien-2-yl]-4-methylbenzenesulfonamide
CID 101360454
[3-(hexadecoxymethyl)-4-phenylmethoxybutyl] 4-methylbenzenesulfonate
CID 19764317
benzyl (2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 22215096
N-(1-aminohexan-2-yl)-4-methylbenzenesulfonamide;hydrochloride
CID 119992961
benzyl (2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 12819533
[3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)butyl] 4-methylbenzenesulfonate
CID 90411478

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-2,2-dimethyl-4-(phenylmethoxymethyl)octan-3-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(3S,4R)-2,2-dimethyl-4-(phenylmethoxymethyl)octan-3-yl]-4-methylbenzenesulfonamide (CID 11475965) is N-[(3S,4R)-2,2-dimethyl-4-(phenylmethoxymethyl)octan-3-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(3S,4R)-2,2-dimethyl-4-(phenylmethoxymethyl)octan-3-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(3S,4R)-2,2-dimethyl-4-(phenylmethoxymethyl)octan-3-yl]-4-methylbenzenesulfonamide is CCCC[C@@H](COCc1ccccc1)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(C)(C)C.
What is the InChIKey of N-[(3S,4R)-2,2-dimethyl-4-(phenylmethoxymethyl)octan-3-yl]-4-methylbenzenesulfonamide?
The InChIKey is NPFACOFYLRODAD-UPVQGACJSA-N. The full InChI is InChI=1S/C25H37NO3S/c1-6-7-13-22(19-29-18-21-11-9-8-10-12-21)24(25(3,4)5)26-30(27,28)23-16-14-20(2)15-17-23/h8-12,14-17,22,24,26H,6-7,13,18-19H2,1-5H3/t22-,24-/m0/s1.
What are the key properties of N-[(3S,4R)-2,2-dimethyl-4-(phenylmethoxymethyl)octan-3-yl]-4-methylbenzenesulfonamide?
N-[(3S,4R)-2,2-dimethyl-4-(phenylmethoxymethyl)octan-3-yl]-4-methylbenzenesulfonamide has a molecular weight of 431.64 g/mol, XLogP of 5.71, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-2,2-dimethyl-4-(phenylmethoxymethyl)octan-3-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 11475965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).