N-[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]methanesulfonamide

C26H41NO3S — CID 46232638

IUPACN-[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]methanesulfonamide
SMILESCCCCCCC(C)(C)c1cc(NS(C)(=O)=O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIInChI=1S/C26H41NO3S/c1-8-9-10-11-14-25(3,4)19-16-22(27-31(7,28)29)24-20-15-18(2)12-13-21(20)26(5,6)30-23(24)17-19/h15-17,20-21,27H,8-14H2,1-7H3/t20-,21-/m1/s1
InChIKeyGWEZFNZYNZYCHM-NHCUHLMSSA-N
MW447.69 g/mol
LogP6.92
Rot. Bonds8

About N-[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]methanesulfonamide

N-[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]methanesulfonamide (PubChem CID 46232638) has the molecular formula C26H41NO3S and a molecular weight of 447.69 g/mol. Its IUPAC name is N-[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]methanesulfonamide
PubChem CID46232638
Molecular FormulaC26H41NO3S
Molecular Weight447.69 g/mol
Exact Mass447.28
IUPAC NameN-[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]methanesulfonamide
SMILESCCCCCCC(C)(C)c1cc(NS(C)(=O)=O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIInChI=1S/C26H41NO3S/c1-8-9-10-11-14-25(3,4)19-16-22(27-31(7,28)29)24-20-15-18(2)12-13-21(20)26(5,6)30-23(24)17-19/h15-17,20-21,27H,8-14H2,1-7H3/t20-,21-/m1/s1
InChIKeyGWEZFNZYNZYCHM-NHCUHLMSSA-N
XLogP6.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.69
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]methanesulfonamide?
The IUPAC name of N-[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]methanesulfonamide (CID 46232638) is N-[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]methanesulfonamide.
What is the SMILES notation for N-[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]methanesulfonamide?
The canonical SMILES for N-[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]methanesulfonamide is CCCCCCC(C)(C)c1cc(NS(C)(=O)=O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21.
What is the InChIKey of N-[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]methanesulfonamide?
The InChIKey is GWEZFNZYNZYCHM-NHCUHLMSSA-N. The full InChI is InChI=1S/C26H41NO3S/c1-8-9-10-11-14-25(3,4)19-16-22(27-31(7,28)29)24-20-15-18(2)12-13-21(20)26(5,6)30-23(24)17-19/h15-17,20-21,27H,8-14H2,1-7H3/t20-,21-/m1/s1.
What are the key properties of N-[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]methanesulfonamide?
N-[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]methanesulfonamide has a molecular weight of 447.69 g/mol, XLogP of 6.92, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]methanesulfonamide is sourced from PubChem (CID 46232638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).