N-[(1S)-1-[(1R,3R,6S,9R)-3-tricyclo[4.4.1.13,9]dodecanyl]ethyl]benzenesulfonamide

C20H29NO2S — CID 98188857

IUPACN-[(1S)-1-[(1R,3R,6S,9R)-3-tricyclo[4.4.1.13,9]dodecanyl]ethyl]benzenesulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccccc1)[C@@]12CC[C@@H]3CC[C@H](C[C@@H](C3)C1)C2
InChIInChI=1S/C20H29NO2S/c1-15(21-24(22,23)19-5-3-2-4-6-19)20-10-9-16-7-8-17(13-20)12-18(11-16)14-20/h2-6,15-18,21H,7-14H2,1H3/t15-,16-,17+,18+,20+/m0/s1
InChIKeyPCLLZZCHYLHGSS-WRMBXCAGSA-N
MW347.52 g/mol
LogP4.35
Rot. Bonds4

About N-[(1S)-1-[(1R,3R,6S,9R)-3-tricyclo[4.4.1.13,9]dodecanyl]ethyl]benzenesulfonamide

N-[(1S)-1-[(1R,3R,6S,9R)-3-tricyclo[4.4.1.13,9]dodecanyl]ethyl]benzenesulfonamide (PubChem CID 98188857) has the molecular formula C20H29NO2S and a molecular weight of 347.52 g/mol. Its IUPAC name is N-[(1S)-1-[(1R,3R,6S,9R)-3-tricyclo[4.4.1.13,9]dodecanyl]ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1R,3R,6S,9R)-3-tricyclo[4.4.1.13,9]dodecanyl]ethyl]benzenesulfonamide
PubChem CID98188857
Molecular FormulaC20H29NO2S
Molecular Weight347.52 g/mol
Exact Mass347.19
IUPAC NameN-[(1S)-1-[(1R,3R,6S,9R)-3-tricyclo[4.4.1.13,9]dodecanyl]ethyl]benzenesulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccccc1)[C@@]12CC[C@@H]3CC[C@H](C[C@@H](C3)C1)C2
InChIInChI=1S/C20H29NO2S/c1-15(21-24(22,23)19-5-3-2-4-6-19)20-10-9-16-7-8-17(13-20)12-18(11-16)14-20/h2-6,15-18,21H,7-14H2,1H3/t15-,16-,17+,18+,20+/m0/s1
InChIKeyPCLLZZCHYLHGSS-WRMBXCAGSA-N
XLogP4.35
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.52
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1R,3R,6S,9R)-3-tricyclo[4.4.1.13,9]dodecanyl]ethyl]benzenesulfonamide?
The IUPAC name of N-[(1S)-1-[(1R,3R,6S,9R)-3-tricyclo[4.4.1.13,9]dodecanyl]ethyl]benzenesulfonamide (CID 98188857) is N-[(1S)-1-[(1R,3R,6S,9R)-3-tricyclo[4.4.1.13,9]dodecanyl]ethyl]benzenesulfonamide.
What is the SMILES notation for N-[(1S)-1-[(1R,3R,6S,9R)-3-tricyclo[4.4.1.13,9]dodecanyl]ethyl]benzenesulfonamide?
The canonical SMILES for N-[(1S)-1-[(1R,3R,6S,9R)-3-tricyclo[4.4.1.13,9]dodecanyl]ethyl]benzenesulfonamide is C[C@H](NS(=O)(=O)c1ccccc1)[C@@]12CC[C@@H]3CC[C@H](C[C@@H](C3)C1)C2.
What is the InChIKey of N-[(1S)-1-[(1R,3R,6S,9R)-3-tricyclo[4.4.1.13,9]dodecanyl]ethyl]benzenesulfonamide?
The InChIKey is PCLLZZCHYLHGSS-WRMBXCAGSA-N. The full InChI is InChI=1S/C20H29NO2S/c1-15(21-24(22,23)19-5-3-2-4-6-19)20-10-9-16-7-8-17(13-20)12-18(11-16)14-20/h2-6,15-18,21H,7-14H2,1H3/t15-,16-,17+,18+,20+/m0/s1.
What are the key properties of N-[(1S)-1-[(1R,3R,6S,9R)-3-tricyclo[4.4.1.13,9]dodecanyl]ethyl]benzenesulfonamide?
N-[(1S)-1-[(1R,3R,6S,9R)-3-tricyclo[4.4.1.13,9]dodecanyl]ethyl]benzenesulfonamide has a molecular weight of 347.52 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1R,3R,6S,9R)-3-tricyclo[4.4.1.13,9]dodecanyl]ethyl]benzenesulfonamide is sourced from PubChem (CID 98188857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).