(2S)-2-cyclohexyl-1-(3,3-dimethylbutyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one

C23H31N3O4S — CID 135465470

IUPAC(2S)-2-cyclohexyl-1-(3,3-dimethylbutyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one
SMILESCC(C)(C)CCN1C(=O)C(C2=NS(=O)(=O)c3ccccc3N2)=C(O)[C@@H]1C1CCCCC1
InChIInChI=1S/C23H31N3O4S/c1-23(2,3)13-14-26-19(15-9-5-4-6-10-15)20(27)18(22(26)28)21-24-16-11-7-8-12-17(16)31(29,30)25-21/h7-8,11-12,15,19,27H,4-6,9-10,13-14H2,1-3H3,(H,24,25)/t19-/m0/s1
InChIKeyNIGUVNQCVHTENB-IBGZPJMESA-N
MW445.59 g/mol
LogP4.24
Rot. Bonds4

About (2S)-2-cyclohexyl-1-(3,3-dimethylbutyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one

(2S)-2-cyclohexyl-1-(3,3-dimethylbutyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one (PubChem CID 135465470) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-1-(3,3-dimethylbutyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-1-(3,3-dimethylbutyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one
PubChem CID135465470
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Name(2S)-2-cyclohexyl-1-(3,3-dimethylbutyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one
SMILESCC(C)(C)CCN1C(=O)C(C2=NS(=O)(=O)c3ccccc3N2)=C(O)[C@@H]1C1CCCCC1
InChIInChI=1S/C23H31N3O4S/c1-23(2,3)13-14-26-19(15-9-5-4-6-10-15)20(27)18(22(26)28)21-24-16-11-7-8-12-17(16)31(29,30)25-21/h7-8,11-12,15,19,27H,4-6,9-10,13-14H2,1-3H3,(H,24,25)/t19-/m0/s1
InChIKeyNIGUVNQCVHTENB-IBGZPJMESA-N
XLogP4.24
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-cyclohexyl-1-(3,3-dimethylbutyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-1-(3,3-dimethylbutyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one?
The IUPAC name of (2S)-2-cyclohexyl-1-(3,3-dimethylbutyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one (CID 135465470) is (2S)-2-cyclohexyl-1-(3,3-dimethylbutyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-2-cyclohexyl-1-(3,3-dimethylbutyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for (2S)-2-cyclohexyl-1-(3,3-dimethylbutyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one is CC(C)(C)CCN1C(=O)C(C2=NS(=O)(=O)c3ccccc3N2)=C(O)[C@@H]1C1CCCCC1.
What is the InChIKey of (2S)-2-cyclohexyl-1-(3,3-dimethylbutyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one?
The InChIKey is NIGUVNQCVHTENB-IBGZPJMESA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-23(2,3)13-14-26-19(15-9-5-4-6-10-15)20(27)18(22(26)28)21-24-16-11-7-8-12-17(16)31(29,30)25-21/h7-8,11-12,15,19,27H,4-6,9-10,13-14H2,1-3H3,(H,24,25)/t19-/m0/s1.
What are the key properties of (2S)-2-cyclohexyl-1-(3,3-dimethylbutyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one?
(2S)-2-cyclohexyl-1-(3,3-dimethylbutyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one has a molecular weight of 445.59 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-1-(3,3-dimethylbutyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 135465470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).