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

C22H26N4O6S — CID 57025411

IUPACN,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
SMILESCN1CCc2c(-c3ccc(S(=O)(=O)N(CCO)CCO)cc3)cc3c(c2C1)NC(=O)C3N=O
InChIInChI=1S/C22H26N4O6S/c1-25-7-6-16-17(12-18-20(19(16)13-25)23-22(29)21(18)24-30)14-2-4-15(5-3-14)33(31,32)26(8-10-27)9-11-28/h2-5,12,21,27-28H,6-11,13H2,1H3,(H,23,29)
InChIKeyQZDFEUJMUYVNSM-UHFFFAOYSA-N
MW474.54 g/mol
LogP1.08
Rot. Bonds8

About 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

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 (PubChem CID 57025411) has the molecular formula C22H26N4O6S and a molecular weight of 474.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN,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
PubChem CID57025411
Molecular FormulaC22H26N4O6S
Molecular Weight474.54 g/mol
Exact Mass474.16
IUPAC NameN,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
SMILESCN1CCc2c(-c3ccc(S(=O)(=O)N(CCO)CCO)cc3)cc3c(c2C1)NC(=O)C3N=O
InChIInChI=1S/C22H26N4O6S/c1-25-7-6-16-17(12-18-20(19(16)13-25)23-22(29)21(18)24-30)14-2-4-15(5-3-14)33(31,32)26(8-10-27)9-11-28/h2-5,12,21,27-28H,6-11,13H2,1H3,(H,23,29)
InChIKeyQZDFEUJMUYVNSM-UHFFFAOYSA-N
XLogP1.08
TPSA139.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCc2c(-c3ccc(S(=O)(=O)N(CCO)CCO)cc3)cc3c(c2C1)NC(=O)C3N=O.
What is the InChIKey of 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?
The InChIKey is QZDFEUJMUYVNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O6S/c1-25-7-6-16-17(12-18-20(19(16)13-25)23-22(29)21(18)24-30)14-2-4-15(5-3-14)33(31,32)26(8-10-27)9-11-28/h2-5,12,21,27-28H,6-11,13H2,1H3,(H,23,29).
What are the key properties of 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?
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 has a molecular weight of 474.54 g/mol, XLogP of 1.08, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57025411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).