4-(2-hydroxy-8-methyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl)-N,N-dimethylbenzenesulfonamide

C20H22N4O4S — CID 135513160

IUPAC4-(2-hydroxy-8-methyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl)-N,N-dimethylbenzenesulfonamide
SMILESCN1CCc2c(-c3ccc(S(=O)(=O)N(C)C)cc3)cc3c(N=O)c(O)[nH]c3c2C1
InChIInChI=1S/C20H22N4O4S/c1-23(2)29(27,28)13-6-4-12(5-7-13)15-10-16-18(21-20(25)19(16)22-26)17-11-24(3)9-8-14(15)17/h4-7,10,21,25H,8-9,11H2,1-3H3
InChIKeyOBZSTUMLCWVFDM-UHFFFAOYSA-N
MW414.49 g/mol
LogP3.18
Rot. Bonds4

About 4-(2-hydroxy-8-methyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl)-N,N-dimethylbenzenesulfonamide

4-(2-hydroxy-8-methyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl)-N,N-dimethylbenzenesulfonamide (PubChem CID 135513160) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is 4-(2-hydroxy-8-methyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl)-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-(2-hydroxy-8-methyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl)-N,N-dimethylbenzenesulfonamide
PubChem CID135513160
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name4-(2-hydroxy-8-methyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl)-N,N-dimethylbenzenesulfonamide
SMILESCN1CCc2c(-c3ccc(S(=O)(=O)N(C)C)cc3)cc3c(N=O)c(O)[nH]c3c2C1
InChIInChI=1S/C20H22N4O4S/c1-23(2)29(27,28)13-6-4-12(5-7-13)15-10-16-18(21-20(25)19(16)22-26)17-11-24(3)9-8-14(15)17/h4-7,10,21,25H,8-9,11H2,1-3H3
InChIKeyOBZSTUMLCWVFDM-UHFFFAOYSA-N
XLogP3.18
TPSA106.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-8-methyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl)-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-(2-hydroxy-8-methyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl)-N,N-dimethylbenzenesulfonamide (CID 135513160) is 4-(2-hydroxy-8-methyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl)-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-(2-hydroxy-8-methyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl)-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-(2-hydroxy-8-methyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl)-N,N-dimethylbenzenesulfonamide is CN1CCc2c(-c3ccc(S(=O)(=O)N(C)C)cc3)cc3c(N=O)c(O)[nH]c3c2C1.
What is the InChIKey of 4-(2-hydroxy-8-methyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl)-N,N-dimethylbenzenesulfonamide?
The InChIKey is OBZSTUMLCWVFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-23(2)29(27,28)13-6-4-12(5-7-13)15-10-16-18(21-20(25)19(16)22-26)17-11-24(3)9-8-14(15)17/h4-7,10,21,25H,8-9,11H2,1-3H3.
What are the key properties of 4-(2-hydroxy-8-methyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl)-N,N-dimethylbenzenesulfonamide?
4-(2-hydroxy-8-methyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl)-N,N-dimethylbenzenesulfonamide has a molecular weight of 414.49 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-8-methyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl)-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 135513160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).