N-[[(1R,2S,5S)-2-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-N,4-dimethylbenzenesulfonamide

C18H27NO3S — CID 101480018

IUPACN-[[(1R,2S,5S)-2-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)C[C@]2(O)CC[C@H]3C[C@@H]2C3(C)C)cc1
InChIInChI=1S/C18H27NO3S/c1-13-5-7-15(8-6-13)23(21,22)19(4)12-18(20)10-9-14-11-16(18)17(14,2)3/h5-8,14,16,20H,9-12H2,1-4H3/t14-,16+,18+/m0/s1
InChIKeyYQENJAHCDQNVEC-YXJHDRRASA-N
MW337.49 g/mol
LogP2.80
Rot. Bonds4

About N-[[(1R,2S,5S)-2-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-N,4-dimethylbenzenesulfonamide

N-[[(1R,2S,5S)-2-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-N,4-dimethylbenzenesulfonamide (PubChem CID 101480018) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is N-[[(1R,2S,5S)-2-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(1R,2S,5S)-2-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-N,4-dimethylbenzenesulfonamide
PubChem CID101480018
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC NameN-[[(1R,2S,5S)-2-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)C[C@]2(O)CC[C@H]3C[C@@H]2C3(C)C)cc1
InChIInChI=1S/C18H27NO3S/c1-13-5-7-15(8-6-13)23(21,22)19(4)12-18(20)10-9-14-11-16(18)17(14,2)3/h5-8,14,16,20H,9-12H2,1-4H3/t14-,16+,18+/m0/s1
InChIKeyYQENJAHCDQNVEC-YXJHDRRASA-N
XLogP2.80
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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,2S,5S)-2-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-N,4-dimethylbenzenesulfonamide with MolForge

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Related Compounds

N-[(3-hydroxypyrrolidin-3-yl)methyl]-N,4-dimethylbenzenesulfonamide
CID 114760033
4-bromo-N-[(1-hydroxycyclobutyl)methyl]-N-methylbenzenesulfonamide
CID 122141769
N-[3-(1-hydroxycyclobutyl)prop-2-ynyl]-N,4-dimethylbenzenesulfonamide
CID 102327104
[(2R,3R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-methylbenzenesulfonate
CID 101021784
[(2R,3S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-methylbenzenesulfonate
CID 102318044
N-[(1R,3R,4S,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]-N,4-dimethylbenzenesulfonamide
CID 101480012
N-(2-bromoprop-2-enyl)-N,4-dimethylbenzenesulfonamide
CID 121219829
4-amino-N-[(1-hydroxycyclopentyl)methyl]-N,3-dimethylbenzenesulfonamide
CID 114947166
N,4-dimethyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide
CID 51673993
N,4-dimethyl-N-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]ethyl-(4-methylphenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 11767132
N-(3-hydroxypropyl)-N,4-dimethylbenzenesulfonamide
CID 11287998
N-(2-aminoethyl)-N,4-dimethylbenzenesulfonamide
CID 10376490

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2S,5S)-2-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[[(1R,2S,5S)-2-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-N,4-dimethylbenzenesulfonamide (CID 101480018) is N-[[(1R,2S,5S)-2-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[[(1R,2S,5S)-2-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[[(1R,2S,5S)-2-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-N,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)C[C@]2(O)CC[C@H]3C[C@@H]2C3(C)C)cc1.
What is the InChIKey of N-[[(1R,2S,5S)-2-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-N,4-dimethylbenzenesulfonamide?
The InChIKey is YQENJAHCDQNVEC-YXJHDRRASA-N. The full InChI is InChI=1S/C18H27NO3S/c1-13-5-7-15(8-6-13)23(21,22)19(4)12-18(20)10-9-14-11-16(18)17(14,2)3/h5-8,14,16,20H,9-12H2,1-4H3/t14-,16+,18+/m0/s1.
What are the key properties of N-[[(1R,2S,5S)-2-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-N,4-dimethylbenzenesulfonamide?
N-[[(1R,2S,5S)-2-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 337.49 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2S,5S)-2-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 101480018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).