2-(4-chloro-N-[4-[3-(dimethylamino)propoxy]phenyl]sulfonylanilino)-N-[(1-hydroxy-3-oxo-2H-isoquinolin-4-yl)imino]acetamide

C28H28ClN5O6S — CID 135399831

IUPAC2-(4-chloro-N-[4-[3-(dimethylamino)propoxy]phenyl]sulfonylanilino)-N-[(1-hydroxy-3-oxo-2H-isoquinolin-4-yl)imino]acetamide
SMILESCN(C)CCCOc1ccc(S(=O)(=O)N(CC(=O)/N=N/c2c(=O)[nH]c(O)c3ccccc23)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H28ClN5O6S/c1-33(2)16-5-17-40-21-12-14-22(15-13-21)41(38,39)34(20-10-8-19(29)9-11-20)18-25(35)31-32-26-23-6-3-4-7-24(23)27(36)30-28(26)37/h3-4,6-15H,5,16-18H2,1-2H3,(H2,30,36,37)/b32-31+
InChIKeyOVIZUQPKLBVINE-QNEJGDQOSA-N
MW598.08 g/mol
LogP4.72
Rot. Bonds11

About 2-(4-chloro-N-[4-[3-(dimethylamino)propoxy]phenyl]sulfonylanilino)-N-[(1-hydroxy-3-oxo-2H-isoquinolin-4-yl)imino]acetamide

2-(4-chloro-N-[4-[3-(dimethylamino)propoxy]phenyl]sulfonylanilino)-N-[(1-hydroxy-3-oxo-2H-isoquinolin-4-yl)imino]acetamide (PubChem CID 135399831) has the molecular formula C28H28ClN5O6S and a molecular weight of 598.08 g/mol. Its IUPAC name is 2-(4-chloro-N-[4-[3-(dimethylamino)propoxy]phenyl]sulfonylanilino)-N-[(1-hydroxy-3-oxo-2H-isoquinolin-4-yl)imino]acetamide.

Molecular Properties

Compound Name2-(4-chloro-N-[4-[3-(dimethylamino)propoxy]phenyl]sulfonylanilino)-N-[(1-hydroxy-3-oxo-2H-isoquinolin-4-yl)imino]acetamide
PubChem CID135399831
Molecular FormulaC28H28ClN5O6S
Molecular Weight598.08 g/mol
Exact Mass597.14
IUPAC Name2-(4-chloro-N-[4-[3-(dimethylamino)propoxy]phenyl]sulfonylanilino)-N-[(1-hydroxy-3-oxo-2H-isoquinolin-4-yl)imino]acetamide
SMILESCN(C)CCCOc1ccc(S(=O)(=O)N(CC(=O)/N=N/c2c(=O)[nH]c(O)c3ccccc23)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H28ClN5O6S/c1-33(2)16-5-17-40-21-12-14-22(15-13-21)41(38,39)34(20-10-8-19(29)9-11-20)18-25(35)31-32-26-23-6-3-4-7-24(23)27(36)30-28(26)37/h3-4,6-15H,5,16-18H2,1-2H3,(H2,30,36,37)/b32-31+
InChIKeyOVIZUQPKLBVINE-QNEJGDQOSA-N
XLogP4.72
TPSA144.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.08
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-N-[4-[3-(dimethylamino)propoxy]phenyl]sulfonylanilino)-N-[(1-hydroxy-3-oxo-2H-isoquinolin-4-yl)imino]acetamide;2,2,2-trifluoroacetic acid
CID 135399830
2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide
CID 137151293
2-(N-(4-tert-butylphenyl)sulfonyl-4-chloroanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide
CID 135414288
3-[4-[(4-chlorophenyl)-[2-[(2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoethyl]sulfamoyl]phenyl]-N-(3-hydroxypropyl)propanamide
CID 135491819
N-[(2-hydroxy-1H-indol-3-yl)imino]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 1280174
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide
CID 137077764
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 137043579
N-[(2-hydroxy-1H-indol-3-yl)imino]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 137077901
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(5-ethyl-2-hydroxy-1H-indol-3-yl)imino]acetamide
CID 4319375
N-[(4-chlorophenyl)methyl]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
CID 1311358
N-[2-(dimethylamino)ethyl]-4-(2-methoxyethoxy)-N-phenylbenzenesulfonamide
CID 60609661
2-[benzenesulfonyl(pyridin-3-yl)amino]-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide
CID 135645724

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-N-[4-[3-(dimethylamino)propoxy]phenyl]sulfonylanilino)-N-[(1-hydroxy-3-oxo-2H-isoquinolin-4-yl)imino]acetamide?
The IUPAC name of 2-(4-chloro-N-[4-[3-(dimethylamino)propoxy]phenyl]sulfonylanilino)-N-[(1-hydroxy-3-oxo-2H-isoquinolin-4-yl)imino]acetamide (CID 135399831) is 2-(4-chloro-N-[4-[3-(dimethylamino)propoxy]phenyl]sulfonylanilino)-N-[(1-hydroxy-3-oxo-2H-isoquinolin-4-yl)imino]acetamide.
What is the SMILES notation for 2-(4-chloro-N-[4-[3-(dimethylamino)propoxy]phenyl]sulfonylanilino)-N-[(1-hydroxy-3-oxo-2H-isoquinolin-4-yl)imino]acetamide?
The canonical SMILES for 2-(4-chloro-N-[4-[3-(dimethylamino)propoxy]phenyl]sulfonylanilino)-N-[(1-hydroxy-3-oxo-2H-isoquinolin-4-yl)imino]acetamide is CN(C)CCCOc1ccc(S(=O)(=O)N(CC(=O)/N=N/c2c(=O)[nH]c(O)c3ccccc23)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-(4-chloro-N-[4-[3-(dimethylamino)propoxy]phenyl]sulfonylanilino)-N-[(1-hydroxy-3-oxo-2H-isoquinolin-4-yl)imino]acetamide?
The InChIKey is OVIZUQPKLBVINE-QNEJGDQOSA-N. The full InChI is InChI=1S/C28H28ClN5O6S/c1-33(2)16-5-17-40-21-12-14-22(15-13-21)41(38,39)34(20-10-8-19(29)9-11-20)18-25(35)31-32-26-23-6-3-4-7-24(23)27(36)30-28(26)37/h3-4,6-15H,5,16-18H2,1-2H3,(H2,30,36,37)/b32-31+.
What are the key properties of 2-(4-chloro-N-[4-[3-(dimethylamino)propoxy]phenyl]sulfonylanilino)-N-[(1-hydroxy-3-oxo-2H-isoquinolin-4-yl)imino]acetamide?
2-(4-chloro-N-[4-[3-(dimethylamino)propoxy]phenyl]sulfonylanilino)-N-[(1-hydroxy-3-oxo-2H-isoquinolin-4-yl)imino]acetamide has a molecular weight of 598.08 g/mol, XLogP of 4.72, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-N-[4-[3-(dimethylamino)propoxy]phenyl]sulfonylanilino)-N-[(1-hydroxy-3-oxo-2H-isoquinolin-4-yl)imino]acetamide is sourced from PubChem (CID 135399831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).