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

C20H31NO2S — CID 177144258

IUPACN-[(6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]methanesulfinamide
SMILESCC(C)C1=C2C3=CC=C(CNS(C)=O)CC(O)C3CCC2(C)CC1
InChIInChI=1S/C20H31NO2S/c1-13(2)15-7-9-20(3)10-8-16-17(19(15)20)6-5-14(11-18(16)22)12-21-24(4)23/h5-6,13,16,18,21-22H,7-12H2,1-4H3
InChIKeyAESXFRNXCBGPTK-UHFFFAOYSA-N
MW349.54 g/mol
LogP3.65
Rot. Bonds4

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

N-[(6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]methanesulfinamide (PubChem CID 177144258) has the molecular formula C20H31NO2S and a molecular weight of 349.54 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]methanesulfinamide.

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]methanesulfinamide
PubChem CID177144258
Molecular FormulaC20H31NO2S
Molecular Weight349.54 g/mol
Exact Mass349.21
IUPAC NameN-[(6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]methanesulfinamide
SMILESCC(C)C1=C2C3=CC=C(CNS(C)=O)CC(O)C3CCC2(C)CC1
InChIInChI=1S/C20H31NO2S/c1-13(2)15-7-9-20(3)10-8-16-17(19(15)20)6-5-14(11-18(16)22)12-21-24(4)23/h5-6,13,16,18,21-22H,7-12H2,1-4H3
InChIKeyAESXFRNXCBGPTK-UHFFFAOYSA-N
XLogP3.65
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.54
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,5aR,6S)-8-(aminomethyl)-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol
CID 177144134
3a-methyl-8-[(methylsulfanylamino)methyl]-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol
CID 177144144
8-[(cyclopropylsulfanylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol
CID 177144320

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]methanesulfinamide?
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]methanesulfinamide (CID 177144258) is N-[(6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]methanesulfinamide.
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]methanesulfinamide?
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]methanesulfinamide is CC(C)C1=C2C3=CC=C(CNS(C)=O)CC(O)C3CCC2(C)CC1.
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]methanesulfinamide?
The InChIKey is AESXFRNXCBGPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO2S/c1-13(2)15-7-9-20(3)10-8-16-17(19(15)20)6-5-14(11-18(16)22)12-21-24(4)23/h5-6,13,16,18,21-22H,7-12H2,1-4H3.
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]methanesulfinamide?
N-[(6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]methanesulfinamide has a molecular weight of 349.54 g/mol, XLogP of 3.65, 4 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]methanesulfinamide is sourced from PubChem (CID 177144258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).