N,N-dimethyl-4-(8-methyl-3-nitroso-2-oxo-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-5-yl)benzenesulfonamide

C20H22N4O4S — CID 57251235

IUPACN,N-dimethyl-4-(8-methyl-3-nitroso-2-oxo-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-5-yl)benzenesulfonamide
SMILESCN1CCc2c(-c3ccc(S(=O)(=O)N(C)C)cc3)cc3c(c2C1)NC(=O)C3N=O
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/h4-7,10,19H,8-9,11H2,1-3H3,(H,21,25)
InChIKeyPRFPLLQJEPWFIF-UHFFFAOYSA-N
MW414.49 g/mol
LogP2.35
Rot. Bonds4

About N,N-dimethyl-4-(8-methyl-3-nitroso-2-oxo-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-5-yl)benzenesulfonamide

N,N-dimethyl-4-(8-methyl-3-nitroso-2-oxo-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-5-yl)benzenesulfonamide (PubChem CID 57251235) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is N,N-dimethyl-4-(8-methyl-3-nitroso-2-oxo-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-5-yl)benzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-4-(8-methyl-3-nitroso-2-oxo-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-5-yl)benzenesulfonamide
PubChem CID57251235
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC NameN,N-dimethyl-4-(8-methyl-3-nitroso-2-oxo-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-5-yl)benzenesulfonamide
SMILESCN1CCc2c(-c3ccc(S(=O)(=O)N(C)C)cc3)cc3c(c2C1)NC(=O)C3N=O
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/h4-7,10,19H,8-9,11H2,1-3H3,(H,21,25)
InChIKeyPRFPLLQJEPWFIF-UHFFFAOYSA-N
XLogP2.35
TPSA99.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-bis(2-hydroxyethyl)-4-(8-methyl-3-nitroso-2-oxo-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-5-yl)benzenesulfonamide
CID 57025411
5-bromo-8-methyl-3-nitroso-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one
CID 91024732
2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxyacetic acid;4-[(3Z)-3-ethoxyimino-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 172943409
2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxypentanoic acid
CID 136649648
2-[(E)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxypentanoic acid
CID 135972935
N,N-diethyl-4-(8-methyl-2,3-dioxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl)benzenesulfonamide
CID 18980205
2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-6,7,8,9-tetrahydro-1H-benzo[g]indol-3-ylidene]amino]oxyacetic acid;4-[(3Z)-3-ethoxyimino-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl]-N,N-dimethylbenzenesulfonamide
CID 172949048
8-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinoline-2,3-dione
CID 18980174
3-(5-fluoro-2-methoxyphenyl)-6-methyl-1a,4,5,7,8,9a-hexahydro-1H-azirino[2,3-c][1,9]phenanthrolin-9-one
CID 163971216
2-hydroxy-N,N,7-trimethyl-3-nitroso-1,6,8,9-tetrahydropyrrolo[2,3-f]isoquinoline-5-sulfonamide;hydrochloride
CID 135548432
4-[4-(7-methyl-1,6,8,9-tetrahydropyrrolo[2,3-f]isoquinolin-5-yl)phenyl]sulfonylmorpholine
CID 67763321
(3E)-8-methyl-3-(1-methylpyrrolidin-2-ylidene)-5-phenyl-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-one
CID 24889034

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-(8-methyl-3-nitroso-2-oxo-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-5-yl)benzenesulfonamide?
The IUPAC name of N,N-dimethyl-4-(8-methyl-3-nitroso-2-oxo-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-5-yl)benzenesulfonamide (CID 57251235) is N,N-dimethyl-4-(8-methyl-3-nitroso-2-oxo-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-5-yl)benzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-4-(8-methyl-3-nitroso-2-oxo-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-5-yl)benzenesulfonamide?
The canonical SMILES for N,N-dimethyl-4-(8-methyl-3-nitroso-2-oxo-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-5-yl)benzenesulfonamide is CN1CCc2c(-c3ccc(S(=O)(=O)N(C)C)cc3)cc3c(c2C1)NC(=O)C3N=O.
What is the InChIKey of N,N-dimethyl-4-(8-methyl-3-nitroso-2-oxo-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-5-yl)benzenesulfonamide?
The InChIKey is PRFPLLQJEPWFIF-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/h4-7,10,19H,8-9,11H2,1-3H3,(H,21,25).
What are the key properties of N,N-dimethyl-4-(8-methyl-3-nitroso-2-oxo-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-5-yl)benzenesulfonamide?
N,N-dimethyl-4-(8-methyl-3-nitroso-2-oxo-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-5-yl)benzenesulfonamide has a molecular weight of 414.49 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-(8-methyl-3-nitroso-2-oxo-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-5-yl)benzenesulfonamide is sourced from PubChem (CID 57251235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).