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

C22H33NO3S — CID 46232434

IUPACN-[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]methanesulfonamide
SMILESCCCCCc1cc(NS(C)(=O)=O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIInChI=1S/C22H33NO3S/c1-6-7-8-9-16-13-19(23-27(5,24)25)21-17-12-15(2)10-11-18(17)22(3,4)26-20(21)14-16/h12-14,17-18,23H,6-11H2,1-5H3/t17-,18-/m1/s1
InChIKeyVLGXPMQVNFFWTM-QZTJIDSGSA-N
MW391.58 g/mol
LogP5.40
Rot. Bonds6

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

N-[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]methanesulfonamide (PubChem CID 46232434) has the molecular formula C22H33NO3S and a molecular weight of 391.58 g/mol. Its IUPAC name is N-[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]methanesulfonamide
PubChem CID46232434
Molecular FormulaC22H33NO3S
Molecular Weight391.58 g/mol
Exact Mass391.22
IUPAC NameN-[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]methanesulfonamide
SMILESCCCCCc1cc(NS(C)(=O)=O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIInChI=1S/C22H33NO3S/c1-6-7-8-9-16-13-19(23-27(5,24)25)21-17-12-15(2)10-11-18(17)22(3,4)26-20(21)14-16/h12-14,17-18,23H,6-11H2,1-5H3/t17-,18-/m1/s1
InChIKeyVLGXPMQVNFFWTM-QZTJIDSGSA-N
XLogP5.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.58
LogP ≤ 55.40
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-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]methanesulfonamide?
The IUPAC name of N-[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]methanesulfonamide (CID 46232434) is N-[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]methanesulfonamide.
What is the SMILES notation for N-[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]methanesulfonamide?
The canonical SMILES for N-[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]methanesulfonamide is CCCCCc1cc(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-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]methanesulfonamide?
The InChIKey is VLGXPMQVNFFWTM-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H33NO3S/c1-6-7-8-9-16-13-19(23-27(5,24)25)21-17-12-15(2)10-11-18(17)22(3,4)26-20(21)14-16/h12-14,17-18,23H,6-11H2,1-5H3/t17-,18-/m1/s1.
What are the key properties of N-[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]methanesulfonamide?
N-[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]methanesulfonamide has a molecular weight of 391.58 g/mol, XLogP of 5.40, 6 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-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]methanesulfonamide is sourced from PubChem (CID 46232434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).