1-chloro-2-methyl-3-methylsulfinylbenzene;3,7-dimethyl-6-[(1-methylcyclopropanecarbonyl)amino]bicyclo[3.3.1]nonane-3-carboxamide;2-methylbutane

C30H49ClN2O3S — CID 144522995

IUPAC1-chloro-2-methyl-3-methylsulfinylbenzene;3,7-dimethyl-6-[(1-methylcyclopropanecarbonyl)amino]bicyclo[3.3.1]nonane-3-carboxamide;2-methylbutane
SMILESCC1CC2CC(CC(C)(C(N)=O)C2)C1NC(=O)C1(C)CC1.CCC(C)C.Cc1c(Cl)cccc1S(C)=O
InChIInChI=1S/C17H28N2O2.C8H9ClOS.C5H12/c1-10-6-11-7-12(9-17(3,8-11)14(18)20)13(10)19-15(21)16(2)4-5-16;1-6-7(9)4-3-5-8(6)11(2)10;1-4-5(2)3/h10-13H,4-9H2,1-3H3,(H2,18,20)(H,19,21);3-5H,1-2H3;5H,4H2,1-3H3
InChIKeyVMJSWXXNPYOUAL-UHFFFAOYSA-N
MW553.25 g/mol
LogP6.66
Rot. Bonds5

About 1-chloro-2-methyl-3-methylsulfinylbenzene;3,7-dimethyl-6-[(1-methylcyclopropanecarbonyl)amino]bicyclo[3.3.1]nonane-3-carboxamide;2-methylbutane

1-chloro-2-methyl-3-methylsulfinylbenzene;3,7-dimethyl-6-[(1-methylcyclopropanecarbonyl)amino]bicyclo[3.3.1]nonane-3-carboxamide;2-methylbutane (PubChem CID 144522995) has the molecular formula C30H49ClN2O3S and a molecular weight of 553.25 g/mol. Its IUPAC name is 1-chloro-2-methyl-3-methylsulfinylbenzene;3,7-dimethyl-6-[(1-methylcyclopropanecarbonyl)amino]bicyclo[3.3.1]nonane-3-carboxamide;2-methylbutane.

Molecular Properties

Compound Name1-chloro-2-methyl-3-methylsulfinylbenzene;3,7-dimethyl-6-[(1-methylcyclopropanecarbonyl)amino]bicyclo[3.3.1]nonane-3-carboxamide;2-methylbutane
PubChem CID144522995
Molecular FormulaC30H49ClN2O3S
Molecular Weight553.25 g/mol
Exact Mass552.32
IUPAC Name1-chloro-2-methyl-3-methylsulfinylbenzene;3,7-dimethyl-6-[(1-methylcyclopropanecarbonyl)amino]bicyclo[3.3.1]nonane-3-carboxamide;2-methylbutane
SMILESCC1CC2CC(CC(C)(C(N)=O)C2)C1NC(=O)C1(C)CC1.CCC(C)C.Cc1c(Cl)cccc1S(C)=O
InChIInChI=1S/C17H28N2O2.C8H9ClOS.C5H12/c1-10-6-11-7-12(9-17(3,8-11)14(18)20)13(10)19-15(21)16(2)4-5-16;1-6-7(9)4-3-5-8(6)11(2)10;1-4-5(2)3/h10-13H,4-9H2,1-3H3,(H2,18,20)(H,19,21);3-5H,1-2H3;5H,4H2,1-3H3
InChIKeyVMJSWXXNPYOUAL-UHFFFAOYSA-N
XLogP6.66
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.25
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-chloro-2-methyl-3-methylsulfinylbenzene;3,7-dimethyl-6-[(1-methylcyclopropanecarbonyl)amino]bicyclo[3.3.1]nonane-3-carboxamide;2-methylbutane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-methyl-3-methylsulfinylbenzene;3,7-dimethyl-6-[(1-methylcyclopropanecarbonyl)amino]bicyclo[3.3.1]nonane-3-carboxamide;2-methylbutane?
The IUPAC name of 1-chloro-2-methyl-3-methylsulfinylbenzene;3,7-dimethyl-6-[(1-methylcyclopropanecarbonyl)amino]bicyclo[3.3.1]nonane-3-carboxamide;2-methylbutane (CID 144522995) is 1-chloro-2-methyl-3-methylsulfinylbenzene;3,7-dimethyl-6-[(1-methylcyclopropanecarbonyl)amino]bicyclo[3.3.1]nonane-3-carboxamide;2-methylbutane.
What is the SMILES notation for 1-chloro-2-methyl-3-methylsulfinylbenzene;3,7-dimethyl-6-[(1-methylcyclopropanecarbonyl)amino]bicyclo[3.3.1]nonane-3-carboxamide;2-methylbutane?
The canonical SMILES for 1-chloro-2-methyl-3-methylsulfinylbenzene;3,7-dimethyl-6-[(1-methylcyclopropanecarbonyl)amino]bicyclo[3.3.1]nonane-3-carboxamide;2-methylbutane is CC1CC2CC(CC(C)(C(N)=O)C2)C1NC(=O)C1(C)CC1.CCC(C)C.Cc1c(Cl)cccc1S(C)=O.
What is the InChIKey of 1-chloro-2-methyl-3-methylsulfinylbenzene;3,7-dimethyl-6-[(1-methylcyclopropanecarbonyl)amino]bicyclo[3.3.1]nonane-3-carboxamide;2-methylbutane?
The InChIKey is VMJSWXXNPYOUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2.C8H9ClOS.C5H12/c1-10-6-11-7-12(9-17(3,8-11)14(18)20)13(10)19-15(21)16(2)4-5-16;1-6-7(9)4-3-5-8(6)11(2)10;1-4-5(2)3/h10-13H,4-9H2,1-3H3,(H2,18,20)(H,19,21);3-5H,1-2H3;5H,4H2,1-3H3.
What are the key properties of 1-chloro-2-methyl-3-methylsulfinylbenzene;3,7-dimethyl-6-[(1-methylcyclopropanecarbonyl)amino]bicyclo[3.3.1]nonane-3-carboxamide;2-methylbutane?
1-chloro-2-methyl-3-methylsulfinylbenzene;3,7-dimethyl-6-[(1-methylcyclopropanecarbonyl)amino]bicyclo[3.3.1]nonane-3-carboxamide;2-methylbutane has a molecular weight of 553.25 g/mol, XLogP of 6.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-methyl-3-methylsulfinylbenzene;3,7-dimethyl-6-[(1-methylcyclopropanecarbonyl)amino]bicyclo[3.3.1]nonane-3-carboxamide;2-methylbutane is sourced from PubChem (CID 144522995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).