N-[(1S,2S,3R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4-methylbenzenesulfonamide

C17H25NO3S — CID 10496168

IUPACN-[(1S,2S,3R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H]2[C@H]3CC[C@@](C)([C@H]2O)C3(C)C)cc1
InChIInChI=1S/C17H25NO3S/c1-11-5-7-12(8-6-11)22(20,21)18-14-13-9-10-17(4,15(14)19)16(13,2)3/h5-8,13-15,18-19H,9-10H2,1-4H3/t13-,14+,15+,17+/m1/s1
InChIKeyGFDDKFUXDVSRTB-AESZEHBQSA-N
MW323.46 g/mol
LogP2.46
Rot. Bonds3

About N-[(1S,2S,3R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4-methylbenzenesulfonamide

N-[(1S,2S,3R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4-methylbenzenesulfonamide (PubChem CID 10496168) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is N-[(1S,2S,3R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,2S,3R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4-methylbenzenesulfonamide
PubChem CID10496168
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC NameN-[(1S,2S,3R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H]2[C@H]3CC[C@@](C)([C@H]2O)C3(C)C)cc1
InChIInChI=1S/C17H25NO3S/c1-11-5-7-12(8-6-11)22(20,21)18-14-13-9-10-17(4,15(14)19)16(13,2)3/h5-8,13-15,18-19H,9-10H2,1-4H3/t13-,14+,15+,17+/m1/s1
InChIKeyGFDDKFUXDVSRTB-AESZEHBQSA-N
XLogP2.46
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,3R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1S,2S,3R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4-methylbenzenesulfonamide (CID 10496168) is N-[(1S,2S,3R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1S,2S,3R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1S,2S,3R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@H]2[C@H]3CC[C@@](C)([C@H]2O)C3(C)C)cc1.
What is the InChIKey of N-[(1S,2S,3R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4-methylbenzenesulfonamide?
The InChIKey is GFDDKFUXDVSRTB-AESZEHBQSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-11-5-7-12(8-6-11)22(20,21)18-14-13-9-10-17(4,15(14)19)16(13,2)3/h5-8,13-15,18-19H,9-10H2,1-4H3/t13-,14+,15+,17+/m1/s1.
What are the key properties of N-[(1S,2S,3R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4-methylbenzenesulfonamide?
N-[(1S,2S,3R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4-methylbenzenesulfonamide has a molecular weight of 323.46 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,3R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 10496168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).