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

C18H26N2O5S2 — CID 53320228

IUPAC4-[2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]ethyl]benzenesulfonamide
SMILESCC1(C)C2CC[C@@]1(CS(=O)(=O)NCCc1ccc(S(N)(=O)=O)cc1)C(=O)C2
InChIInChI=1S/C18H26N2O5S2/c1-17(2)14-7-9-18(17,16(21)11-14)12-26(22,23)20-10-8-13-3-5-15(6-4-13)27(19,24)25/h3-6,14,20H,7-12H2,1-2H3,(H2,19,24,25)/t14?,18-/m1/s1
InChIKeyBGDPHHMFGCHIEB-XPKAQORNSA-N
MW414.55 g/mol
LogP1.19
Rot. Bonds7

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

4-[2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]ethyl]benzenesulfonamide (PubChem CID 53320228) has the molecular formula C18H26N2O5S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 4-[2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]ethyl]benzenesulfonamide
PubChem CID53320228
Molecular FormulaC18H26N2O5S2
Molecular Weight414.55 g/mol
Exact Mass414.13
IUPAC Name4-[2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]ethyl]benzenesulfonamide
SMILESCC1(C)C2CC[C@@]1(CS(=O)(=O)NCCc1ccc(S(N)(=O)=O)cc1)C(=O)C2
InChIInChI=1S/C18H26N2O5S2/c1-17(2)14-7-9-18(17,16(21)11-14)12-26(22,23)20-10-8-13-3-5-15(6-4-13)27(19,24)25/h3-6,14,20H,7-12H2,1-2H3,(H2,19,24,25)/t14?,18-/m1/s1
InChIKeyBGDPHHMFGCHIEB-XPKAQORNSA-N
XLogP1.19
TPSA123.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]ethyl]benzenesulfonamide (CID 53320228) is 4-[2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]ethyl]benzenesulfonamide is CC1(C)C2CC[C@@]1(CS(=O)(=O)NCCc1ccc(S(N)(=O)=O)cc1)C(=O)C2.
What is the InChIKey of 4-[2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]ethyl]benzenesulfonamide?
The InChIKey is BGDPHHMFGCHIEB-XPKAQORNSA-N. The full InChI is InChI=1S/C18H26N2O5S2/c1-17(2)14-7-9-18(17,16(21)11-14)12-26(22,23)20-10-8-13-3-5-15(6-4-13)27(19,24)25/h3-6,14,20H,7-12H2,1-2H3,(H2,19,24,25)/t14?,18-/m1/s1.
What are the key properties of 4-[2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]ethyl]benzenesulfonamide?
4-[2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]ethyl]benzenesulfonamide has a molecular weight of 414.55 g/mol, XLogP of 1.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 53320228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).