N-[(2R,4S)-1,4-dihydroxy-5,5-dimethylhexan-2-yl]-2,5-dimethylbenzenesulfonamide

C16H27NO4S — CID 124846112

IUPACN-[(2R,4S)-1,4-dihydroxy-5,5-dimethylhexan-2-yl]-2,5-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)N[C@@H](CO)C[C@H](O)C(C)(C)C)c1
InChIInChI=1S/C16H27NO4S/c1-11-6-7-12(2)14(8-11)22(20,21)17-13(10-18)9-15(19)16(3,4)5/h6-8,13,15,17-19H,9-10H2,1-5H3/t13-,15+/m1/s1
InChIKeyIEFPUTVCJPJZKY-HIFRSBDPSA-N
MW329.46 g/mol
LogP1.74
Rot. Bonds6

About N-[(2R,4S)-1,4-dihydroxy-5,5-dimethylhexan-2-yl]-2,5-dimethylbenzenesulfonamide

N-[(2R,4S)-1,4-dihydroxy-5,5-dimethylhexan-2-yl]-2,5-dimethylbenzenesulfonamide (PubChem CID 124846112) has the molecular formula C16H27NO4S and a molecular weight of 329.46 g/mol. Its IUPAC name is N-[(2R,4S)-1,4-dihydroxy-5,5-dimethylhexan-2-yl]-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R,4S)-1,4-dihydroxy-5,5-dimethylhexan-2-yl]-2,5-dimethylbenzenesulfonamide
PubChem CID124846112
Molecular FormulaC16H27NO4S
Molecular Weight329.46 g/mol
Exact Mass329.17
IUPAC NameN-[(2R,4S)-1,4-dihydroxy-5,5-dimethylhexan-2-yl]-2,5-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)N[C@@H](CO)C[C@H](O)C(C)(C)C)c1
InChIInChI=1S/C16H27NO4S/c1-11-6-7-12(2)14(8-11)22(20,21)17-13(10-18)9-15(19)16(3,4)5/h6-8,13,15,17-19H,9-10H2,1-5H3/t13-,15+/m1/s1
InChIKeyIEFPUTVCJPJZKY-HIFRSBDPSA-N
XLogP1.74
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.46
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-1-hydroxypropan-2-yl]-2,5-dimethylbenzenesulfonamide
CID 39086779
N-[(2S,4R)-1,4-dihydroxy-5,5-dimethylhexan-2-yl]thiophene-2-sulfonamide
CID 100638536
N-(2,4-dimethylpentan-3-yl)-2,5-dimethylbenzenesulfonamide
CID 53289057
N-hex-5-yn-3-yl-2,5-dimethylbenzenesulfonamide
CID 115650518
3-amino-N-(1-hydroxy-4-methylpentan-2-yl)-2,5-dimethylbenzenesulfonamide
CID 79889407
N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,5-dimethylbenzenesulfonamide
CID 166232780
2-[(2,5-dimethylphenyl)sulfonylamino]-3-methylbutanoate
CID 78429212
2-amino-N-(1-hydroxybutan-2-yl)-4-methylbenzenesulfonamide
CID 43498596
(2S,3R)-2-[(2,5-dimethylphenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 14100896
(2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylpentanoate
CID 6940754
2-bromo-N-(1-hydroxybutan-2-yl)-4-methylbenzenesulfonamide
CID 43501641
2-bromo-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide
CID 93084038

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4S)-1,4-dihydroxy-5,5-dimethylhexan-2-yl]-2,5-dimethylbenzenesulfonamide?
The IUPAC name of N-[(2R,4S)-1,4-dihydroxy-5,5-dimethylhexan-2-yl]-2,5-dimethylbenzenesulfonamide (CID 124846112) is N-[(2R,4S)-1,4-dihydroxy-5,5-dimethylhexan-2-yl]-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[(2R,4S)-1,4-dihydroxy-5,5-dimethylhexan-2-yl]-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-[(2R,4S)-1,4-dihydroxy-5,5-dimethylhexan-2-yl]-2,5-dimethylbenzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)N[C@@H](CO)C[C@H](O)C(C)(C)C)c1.
What is the InChIKey of N-[(2R,4S)-1,4-dihydroxy-5,5-dimethylhexan-2-yl]-2,5-dimethylbenzenesulfonamide?
The InChIKey is IEFPUTVCJPJZKY-HIFRSBDPSA-N. The full InChI is InChI=1S/C16H27NO4S/c1-11-6-7-12(2)14(8-11)22(20,21)17-13(10-18)9-15(19)16(3,4)5/h6-8,13,15,17-19H,9-10H2,1-5H3/t13-,15+/m1/s1.
What are the key properties of N-[(2R,4S)-1,4-dihydroxy-5,5-dimethylhexan-2-yl]-2,5-dimethylbenzenesulfonamide?
N-[(2R,4S)-1,4-dihydroxy-5,5-dimethylhexan-2-yl]-2,5-dimethylbenzenesulfonamide has a molecular weight of 329.46 g/mol, XLogP of 1.74, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4S)-1,4-dihydroxy-5,5-dimethylhexan-2-yl]-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 124846112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).