N-[(6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]-3-methylbenzenesulfinamide

C26H35NO2S — CID 177144247

IUPACN-[(6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]-3-methylbenzenesulfinamide
SMILESCc1cccc(S(=O)NCC2=CC=C3C4=C(C(C)C)CCC4(C)CCC3C(O)C2)c1
InChIInChI=1S/C26H35NO2S/c1-17(2)21-10-12-26(4)13-11-22-23(25(21)26)9-8-19(15-24(22)28)16-27-30(29)20-7-5-6-18(3)14-20/h5-9,14,17,22,24,27-28H,10-13,15-16H2,1-4H3
InChIKeyOIJCVZBAHQMKPR-UHFFFAOYSA-N
MW425.64 g/mol
LogP5.39
Rot. Bonds5

About N-[(6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]-3-methylbenzenesulfinamide

N-[(6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]-3-methylbenzenesulfinamide (PubChem CID 177144247) has the molecular formula C26H35NO2S and a molecular weight of 425.64 g/mol. Its IUPAC name is N-[(6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]-3-methylbenzenesulfinamide.

Molecular Properties

Compound NameN-[(6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]-3-methylbenzenesulfinamide
PubChem CID177144247
Molecular FormulaC26H35NO2S
Molecular Weight425.64 g/mol
Exact Mass425.24
IUPAC NameN-[(6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]-3-methylbenzenesulfinamide
SMILESCc1cccc(S(=O)NCC2=CC=C3C4=C(C(C)C)CCC4(C)CCC3C(O)C2)c1
InChIInChI=1S/C26H35NO2S/c1-17(2)21-10-12-26(4)13-11-22-23(25(21)26)9-8-19(15-24(22)28)16-27-30(29)20-7-5-6-18(3)14-20/h5-9,14,17,22,24,27-28H,10-13,15-16H2,1-4H3
InChIKeyOIJCVZBAHQMKPR-UHFFFAOYSA-N
XLogP5.39
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.64
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]-3-methylbenzenesulfinamide?
The IUPAC name of N-[(6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]-3-methylbenzenesulfinamide (CID 177144247) is N-[(6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]-3-methylbenzenesulfinamide.
What is the SMILES notation for N-[(6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]-3-methylbenzenesulfinamide?
The canonical SMILES for N-[(6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]-3-methylbenzenesulfinamide is Cc1cccc(S(=O)NCC2=CC=C3C4=C(C(C)C)CCC4(C)CCC3C(O)C2)c1.
What is the InChIKey of N-[(6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]-3-methylbenzenesulfinamide?
The InChIKey is OIJCVZBAHQMKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO2S/c1-17(2)21-10-12-26(4)13-11-22-23(25(21)26)9-8-19(15-24(22)28)16-27-30(29)20-7-5-6-18(3)14-20/h5-9,14,17,22,24,27-28H,10-13,15-16H2,1-4H3.
What are the key properties of N-[(6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]-3-methylbenzenesulfinamide?
N-[(6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]-3-methylbenzenesulfinamide has a molecular weight of 425.64 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]-3-methylbenzenesulfinamide is sourced from PubChem (CID 177144247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).