4-[[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]methyl]benzenesulfonamide

C17H24N2O5S2 — CID 53318913

IUPAC4-[[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]methyl]benzenesulfonamide
SMILESCC1(C)C2CC[C@]1(CS(=O)(=O)NCc1ccc(S(N)(=O)=O)cc1)C(=O)C2
InChIInChI=1S/C17H24N2O5S2/c1-16(2)13-7-8-17(16,15(20)9-13)11-25(21,22)19-10-12-3-5-14(6-4-12)26(18,23)24/h3-6,13,19H,7-11H2,1-2H3,(H2,18,23,24)/t13?,17-/m0/s1
InChIKeyPJAVYAJQOLCAOO-RUINGEJQSA-N
MW400.52 g/mol
LogP1.15
Rot. Bonds6

About 4-[[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]methyl]benzenesulfonamide

4-[[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]methyl]benzenesulfonamide (PubChem CID 53318913) has the molecular formula C17H24N2O5S2 and a molecular weight of 400.52 g/mol. Its IUPAC name is 4-[[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]methyl]benzenesulfonamide
PubChem CID53318913
Molecular FormulaC17H24N2O5S2
Molecular Weight400.52 g/mol
Exact Mass400.11
IUPAC Name4-[[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]methyl]benzenesulfonamide
SMILESCC1(C)C2CC[C@]1(CS(=O)(=O)NCc1ccc(S(N)(=O)=O)cc1)C(=O)C2
InChIInChI=1S/C17H24N2O5S2/c1-16(2)13-7-8-17(16,15(20)9-13)11-25(21,22)19-10-12-3-5-14(6-4-12)26(18,23)24/h3-6,13,19H,7-11H2,1-2H3,(H2,18,23,24)/t13?,17-/m0/s1
InChIKeyPJAVYAJQOLCAOO-RUINGEJQSA-N
XLogP1.15
TPSA123.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]methyl]benzenesulfonamide with MolForge

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Related Compounds

4-[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]benzenesulfonamide
CID 53322880
1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanesulfonamide
CID 7222198
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide
CID 75413715
N-[2-(4-chlorophenyl)ethyl]-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 2422576
1-[(4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(thiophen-2-ylmethyl)methanesulfonamide
CID 74224777
1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(2-pyridin-4-ylethyl)methanesulfonamide
CID 124631888
2-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]acetic acid
CID 98219170
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 98094851
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]methanesulfonamide
CID 90628117
CID 175872146
CID 175872146
1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2S)-2-hydroxy-3-phenylpropyl]methanesulfonamide
CID 100834467
1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]methanesulfonamide
CID 164642997

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]methyl]benzenesulfonamide (CID 53318913) is 4-[[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]methyl]benzenesulfonamide is CC1(C)C2CC[C@]1(CS(=O)(=O)NCc1ccc(S(N)(=O)=O)cc1)C(=O)C2.
What is the InChIKey of 4-[[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]methyl]benzenesulfonamide?
The InChIKey is PJAVYAJQOLCAOO-RUINGEJQSA-N. The full InChI is InChI=1S/C17H24N2O5S2/c1-16(2)13-7-8-17(16,15(20)9-13)11-25(21,22)19-10-12-3-5-14(6-4-12)26(18,23)24/h3-6,13,19H,7-11H2,1-2H3,(H2,18,23,24)/t13?,17-/m0/s1.
What are the key properties of 4-[[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]methyl]benzenesulfonamide?
4-[[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]methyl]benzenesulfonamide has a molecular weight of 400.52 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]methyl]benzenesulfonamide is sourced from PubChem (CID 53318913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).