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

C30H29ClF3N5O8S — CID 135399830

IUPAC2-(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
SMILESCN(C)CCCOc1ccc(S(=O)(=O)N(CC(=O)/N=N/c2c(=O)[nH]c(O)c3ccccc23)c2ccc(Cl)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H28ClN5O6S.C2HF3O2/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;3-2(4,5)1(6)7/h3-4,6-15H,5,16-18H2,1-2H3,(H2,30,36,37);(H,6,7)/b32-31+;
InChIKeyRIQQBMHQQGWTAQ-MRRLHAJBSA-N
MW712.10 g/mol
LogP5.36
Rot. Bonds11

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

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 (PubChem CID 135399830) has the molecular formula C30H29ClF3N5O8S and a molecular weight of 712.10 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;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(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
PubChem CID135399830
Molecular FormulaC30H29ClF3N5O8S
Molecular Weight712.10 g/mol
Exact Mass711.14
IUPAC Name2-(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
SMILESCN(C)CCCOc1ccc(S(=O)(=O)N(CC(=O)/N=N/c2c(=O)[nH]c(O)c3ccccc23)c2ccc(Cl)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H28ClN5O6S.C2HF3O2/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;3-2(4,5)1(6)7/h3-4,6-15H,5,16-18H2,1-2H3,(H2,30,36,37);(H,6,7)/b32-31+;
InChIKeyRIQQBMHQQGWTAQ-MRRLHAJBSA-N
XLogP5.36
TPSA182.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.10
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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
CID 135399831
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
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-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 98082541
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;2,2,2-trifluoroacetic acid?
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;2,2,2-trifluoroacetic acid (CID 135399830) is 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.
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;2,2,2-trifluoroacetic acid?
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;2,2,2-trifluoroacetic acid is CN(C)CCCOc1ccc(S(=O)(=O)N(CC(=O)/N=N/c2c(=O)[nH]c(O)c3ccccc23)c2ccc(Cl)cc2)cc1.O=C(O)C(F)(F)F.
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;2,2,2-trifluoroacetic acid?
The InChIKey is RIQQBMHQQGWTAQ-MRRLHAJBSA-N. The full InChI is InChI=1S/C28H28ClN5O6S.C2HF3O2/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;3-2(4,5)1(6)7/h3-4,6-15H,5,16-18H2,1-2H3,(H2,30,36,37);(H,6,7)/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;2,2,2-trifluoroacetic acid?
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 has a molecular weight of 712.10 g/mol, XLogP of 5.36, 11 rotatable bonds, 3 hydrogen bond donors, and 9 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 135399830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).