N-[[(1R,3R,6S,7R)-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl]methyl]-4-methylbenzenesulfonamide

C18H25NO3S — CID 2304513

IUPACN-[[(1R,3R,6S,7R)-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@@]23C[C@H]4CC[C@]2(C)[C@@]4(C)CO3)cc1
InChIInChI=1S/C18H25NO3S/c1-13-4-6-15(7-5-13)23(20,21)19-11-18-10-14-8-9-17(18,3)16(14,2)12-22-18/h4-7,14,19H,8-12H2,1-3H3/t14-,16+,17-,18+/m1/s1
InChIKeySWZZJRJJFYIDFX-SPUZQDLCSA-N
MW335.47 g/mol
LogP2.87
Rot. Bonds4

About N-[[(1R,3R,6S,7R)-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl]methyl]-4-methylbenzenesulfonamide

N-[[(1R,3R,6S,7R)-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl]methyl]-4-methylbenzenesulfonamide (PubChem CID 2304513) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is N-[[(1R,3R,6S,7R)-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl]methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(1R,3R,6S,7R)-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl]methyl]-4-methylbenzenesulfonamide
PubChem CID2304513
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC NameN-[[(1R,3R,6S,7R)-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@@]23C[C@H]4CC[C@]2(C)[C@@]4(C)CO3)cc1
InChIInChI=1S/C18H25NO3S/c1-13-4-6-15(7-5-13)23(20,21)19-11-18-10-14-8-9-17(18,3)16(14,2)12-22-18/h4-7,14,19H,8-12H2,1-3H3/t14-,16+,17-,18+/m1/s1
InChIKeySWZZJRJJFYIDFX-SPUZQDLCSA-N
XLogP2.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,3R,6S,7R)-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl]methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[(1R,3R,6S,7R)-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl]methyl]-4-methylbenzenesulfonamide (CID 2304513) is N-[[(1R,3R,6S,7R)-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl]methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[(1R,3R,6S,7R)-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl]methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[(1R,3R,6S,7R)-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl]methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC[C@@]23C[C@H]4CC[C@]2(C)[C@@]4(C)CO3)cc1.
What is the InChIKey of N-[[(1R,3R,6S,7R)-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl]methyl]-4-methylbenzenesulfonamide?
The InChIKey is SWZZJRJJFYIDFX-SPUZQDLCSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-13-4-6-15(7-5-13)23(20,21)19-11-18-10-14-8-9-17(18,3)16(14,2)12-22-18/h4-7,14,19H,8-12H2,1-3H3/t14-,16+,17-,18+/m1/s1.
What are the key properties of N-[[(1R,3R,6S,7R)-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl]methyl]-4-methylbenzenesulfonamide?
N-[[(1R,3R,6S,7R)-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl]methyl]-4-methylbenzenesulfonamide has a molecular weight of 335.47 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,3R,6S,7R)-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl]methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 2304513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).