N-[(1R,3R,4S,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]-N,4-dimethylbenzenesulfonamide

C18H27NO3S — CID 101480012

IUPACN-[(1R,3R,4S,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)[C@@H]2C[C@@H]3[C@H](C[C@]2(C)O)C3(C)C)cc1
InChIInChI=1S/C18H27NO3S/c1-12-6-8-13(9-7-12)23(21,22)19(5)16-10-14-15(17(14,2)3)11-18(16,4)20/h6-9,14-16,20H,10-11H2,1-5H3/t14-,15+,16-,18+/m1/s1
InChIKeyFRBAEHCSIQSFLI-HPFXQQBRSA-N
MW337.49 g/mol
LogP2.80
Rot. Bonds3

About N-[(1R,3R,4S,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]-N,4-dimethylbenzenesulfonamide

N-[(1R,3R,4S,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]-N,4-dimethylbenzenesulfonamide (PubChem CID 101480012) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is N-[(1R,3R,4S,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,3R,4S,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]-N,4-dimethylbenzenesulfonamide
PubChem CID101480012
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC NameN-[(1R,3R,4S,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)[C@@H]2C[C@@H]3[C@H](C[C@]2(C)O)C3(C)C)cc1
InChIInChI=1S/C18H27NO3S/c1-12-6-8-13(9-7-12)23(21,22)19(5)16-10-14-15(17(14,2)3)11-18(16,4)20/h6-9,14-16,20H,10-11H2,1-5H3/t14-,15+,16-,18+/m1/s1
InChIKeyFRBAEHCSIQSFLI-HPFXQQBRSA-N
XLogP2.80
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(1R,3R,4S,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]-N,4-dimethylbenzenesulfonamide with MolForge

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Related Compounds

N-(1-adamantyl)-N,4-dimethylbenzenesulfonamide
CID 22204446
N-[[(1R,2S,5S)-2-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-N,4-dimethylbenzenesulfonamide
CID 101480018
N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-N,4-dimethylbenzenesulfonamide
CID 110125865
N,4-dimethyl-N-(4-methylphenyl)benzenesulfonamide
CID 800890
N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N,4-dimethylbenzenesulfonamide
CID 129427794
N-(azepan-4-yl)-N,4-dimethylbenzenesulfonamide
CID 107173095
(2S)-3-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]butanoic acid
CID 14236032
N-(4-bromophenyl)-N,4-dimethylbenzenesulfonamide
CID 13394525
N-(6-methoxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-2-yl)-N,4-dimethylbenzenesulfonamide
CID 54095520
1,1,3,3-tetrakis-(4-methylphenyl)sulfonylurea
CID 91209973
(2R,3S)-2,5,5-trimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 15418142
N-[(2S,3R)-2-chlorooxan-3-yl]-N,4-dimethylbenzenesulfonamide
CID 122209577

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3R,4S,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[(1R,3R,4S,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]-N,4-dimethylbenzenesulfonamide (CID 101480012) is N-[(1R,3R,4S,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[(1R,3R,4S,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[(1R,3R,4S,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]-N,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)[C@@H]2C[C@@H]3[C@H](C[C@]2(C)O)C3(C)C)cc1.
What is the InChIKey of N-[(1R,3R,4S,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]-N,4-dimethylbenzenesulfonamide?
The InChIKey is FRBAEHCSIQSFLI-HPFXQQBRSA-N. The full InChI is InChI=1S/C18H27NO3S/c1-12-6-8-13(9-7-12)23(21,22)19(5)16-10-14-15(17(14,2)3)11-18(16,4)20/h6-9,14-16,20H,10-11H2,1-5H3/t14-,15+,16-,18+/m1/s1.
What are the key properties of N-[(1R,3R,4S,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]-N,4-dimethylbenzenesulfonamide?
N-[(1R,3R,4S,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 337.49 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3R,4S,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 101480012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).