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

C23H35NO3S — CID 46232549

IUPACN-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]methyl]methanesulfonamide
SMILESCCCCCc1cc(CNS(C)(=O)=O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIInChI=1S/C23H35NO3S/c1-6-7-8-9-17-13-18(15-24-28(5,25)26)22-19-12-16(2)10-11-20(19)23(3,4)27-21(22)14-17/h12-14,19-20,24H,6-11,15H2,1-5H3/t19-,20-/m1/s1
InChIKeyPFKMLTYUUQSKMF-WOJBJXKFSA-N
MW405.60 g/mol
LogP5.08
Rot. Bonds7

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

N-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]methyl]methanesulfonamide (PubChem CID 46232549) has the molecular formula C23H35NO3S and a molecular weight of 405.60 g/mol. Its IUPAC name is N-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]methyl]methanesulfonamide
PubChem CID46232549
Molecular FormulaC23H35NO3S
Molecular Weight405.60 g/mol
Exact Mass405.23
IUPAC NameN-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]methyl]methanesulfonamide
SMILESCCCCCc1cc(CNS(C)(=O)=O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIInChI=1S/C23H35NO3S/c1-6-7-8-9-17-13-18(15-24-28(5,25)26)22-19-12-16(2)10-11-20(19)23(3,4)27-21(22)14-17/h12-14,19-20,24H,6-11,15H2,1-5H3/t19-,20-/m1/s1
InChIKeyPFKMLTYUUQSKMF-WOJBJXKFSA-N
XLogP5.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.60
LogP ≤ 55.08
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]methyl]methanesulfonamide?
The IUPAC name of N-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]methyl]methanesulfonamide (CID 46232549) is N-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]methyl]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]methyl]methanesulfonamide?
The canonical SMILES for N-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]methyl]methanesulfonamide is CCCCCc1cc(CNS(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]methyl]methanesulfonamide?
The InChIKey is PFKMLTYUUQSKMF-WOJBJXKFSA-N. The full InChI is InChI=1S/C23H35NO3S/c1-6-7-8-9-17-13-18(15-24-28(5,25)26)22-19-12-16(2)10-11-20(19)23(3,4)27-21(22)14-17/h12-14,19-20,24H,6-11,15H2,1-5H3/t19-,20-/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]methyl]methanesulfonamide?
N-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]methyl]methanesulfonamide has a molecular weight of 405.60 g/mol, XLogP of 5.08, 7 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]methyl]methanesulfonamide is sourced from PubChem (CID 46232549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).