N-[2-[(7S)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]ethyl]-4-methylbenzenesulfonamide

C18H25NO3S — CID 16681770

IUPACN-[2-[(7S)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC[C@@]2(C)C3CCC2(C)C(=O)C3)cc1
InChIInChI=1S/C18H25NO3S/c1-13-4-6-15(7-5-13)23(21,22)19-11-10-17(2)14-8-9-18(17,3)16(20)12-14/h4-7,14,19H,8-12H2,1-3H3/t14?,17-,18?/m0/s1
InChIKeyUQTPDTRXCZLNRT-GMXGEUMGSA-N
MW335.47 g/mol
LogP3.06
Rot. Bonds5

About N-[2-[(7S)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]ethyl]-4-methylbenzenesulfonamide

N-[2-[(7S)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]ethyl]-4-methylbenzenesulfonamide (PubChem CID 16681770) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is N-[2-[(7S)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(7S)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]ethyl]-4-methylbenzenesulfonamide
PubChem CID16681770
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC NameN-[2-[(7S)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC[C@@]2(C)C3CCC2(C)C(=O)C3)cc1
InChIInChI=1S/C18H25NO3S/c1-13-4-6-15(7-5-13)23(21,22)19-11-10-17(2)14-8-9-18(17,3)16(20)12-14/h4-7,14,19H,8-12H2,1-3H3/t14?,17-,18?/m0/s1
InChIKeyUQTPDTRXCZLNRT-GMXGEUMGSA-N
XLogP3.06
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[2-[(7S)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]ethyl]-4-methylbenzenesulfonamide with MolForge

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Related Compounds

methyl 3-[(1R,4S,7R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]propanoate
CID 124528585
4-methyl-N-[[4,7,7-trimethyl-3-[2-[1,7,7-trimethyl-3-[[(4-methylphenyl)sulfonylamino]methyl]-2-bicyclo[2.2.1]hept-2-enyl]ethyl]-2-bicyclo[2.2.1]hept-2-enyl]methyl]benzenesulfonamide
CID 101088362
4-methyl-N-[10-[(4-methylphenyl)sulfonylamino]decyl]benzenesulfonamide
CID 12715316
N-[2-[cyclopropyl(methyl)amino]ethyl]-4-methylbenzenesulfonamide
CID 47813755
4-methyl-N-[2-(methylamino)ethyl]benzenesulfonamide
CID 12673073
4-methyl-N-[(1S,2R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide
CID 50936368
4-methyl-N-[(1R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide
CID 2817636
N-[[(1R,3R,6S,7R)-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl]methyl]-4-methylbenzenesulfonamide
CID 2304513
(1R,4R,7R)-7-(diphenylphosphanylmethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 102062769
N-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-4-methylbenzenesulfonamide
CID 122684210
N-(2-aminoethyl)-4-methylbenzenesulfonamide;hydrochloride
CID 42943458
4-methyl-N-[6-[(4-methylphenyl)sulfonylamino]hex-3-ynyl]benzenesulfonamide
CID 100943896

Frequently Asked Questions

What is the IUPAC name of N-[2-[(7S)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[(7S)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]ethyl]-4-methylbenzenesulfonamide (CID 16681770) is N-[2-[(7S)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[(7S)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[(7S)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]ethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC[C@@]2(C)C3CCC2(C)C(=O)C3)cc1.
What is the InChIKey of N-[2-[(7S)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]ethyl]-4-methylbenzenesulfonamide?
The InChIKey is UQTPDTRXCZLNRT-GMXGEUMGSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-13-4-6-15(7-5-13)23(21,22)19-11-10-17(2)14-8-9-18(17,3)16(20)12-14/h4-7,14,19H,8-12H2,1-3H3/t14?,17-,18?/m0/s1.
What are the key properties of N-[2-[(7S)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]ethyl]-4-methylbenzenesulfonamide?
N-[2-[(7S)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]ethyl]-4-methylbenzenesulfonamide has a molecular weight of 335.47 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(7S)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 16681770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).