N-[4-[[3-cyano-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]amino]phenyl]benzenesulfonamide

C30H31N5O5S — CID 59095490

IUPACN-[4-[[3-cyano-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]amino]phenyl]benzenesulfonamide
SMILESCOc1cc2c(Nc3ccc(NS(=O)(=O)c4ccccc4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C30H31N5O5S/c1-38-28-18-26-27(19-29(28)40-15-5-12-35-13-16-39-17-14-35)32-21-22(20-31)30(26)33-23-8-10-24(11-9-23)34-41(36,37)25-6-3-2-4-7-25/h2-4,6-11,18-19,21,34H,5,12-17H2,1H3,(H,32,33)
InChIKeyUFINNXXLQPWHOU-UHFFFAOYSA-N
MW573.68 g/mol
LogP4.76
Rot. Bonds11

About N-[4-[[3-cyano-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]amino]phenyl]benzenesulfonamide

N-[4-[[3-cyano-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]amino]phenyl]benzenesulfonamide (PubChem CID 59095490) has the molecular formula C30H31N5O5S and a molecular weight of 573.68 g/mol. Its IUPAC name is N-[4-[[3-cyano-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[[3-cyano-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]amino]phenyl]benzenesulfonamide
PubChem CID59095490
Molecular FormulaC30H31N5O5S
Molecular Weight573.68 g/mol
Exact Mass573.20
IUPAC NameN-[4-[[3-cyano-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]amino]phenyl]benzenesulfonamide
SMILESCOc1cc2c(Nc3ccc(NS(=O)(=O)c4ccccc4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C30H31N5O5S/c1-38-28-18-26-27(19-29(28)40-15-5-12-35-13-16-39-17-14-35)32-21-22(20-31)30(26)33-23-8-10-24(11-9-23)34-41(36,37)25-6-3-2-4-7-25/h2-4,6-11,18-19,21,34H,5,12-17H2,1H3,(H,32,33)
InChIKeyUFINNXXLQPWHOU-UHFFFAOYSA-N
XLogP4.76
TPSA125.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.68
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[4-[[3-cyano-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]amino]phenyl]benzenesulfonamide with MolForge

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Related Compounds

4-(4-chloro-2-fluoroanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile
CID 10140112
6-methoxy-4-methyl-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile
CID 149186313
7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile
CID 21035063
6-methoxy-7-[3-[4-[6-[2-[2-(6-oxohexoxy)ethoxy]ethoxy]hexyl]piperazin-1-yl]propoxy]-4-(4-phenoxyanilino)quinoline-3-carbonitrile
CID 169001300
2-[4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenoxy]benzonitrile
CID 175809881
4-(4-amino-3,5-diiodoanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
CID 72700331
7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile
CID 58651257
6-methoxy-4-methyl-7-(3-pyrrolidin-1-ylpropoxy)quinoline-3-carbonitrile
CID 69171695
3-(4-aminophenoxy)benzamide;4-chloro-7-(3-chloropropoxy)-6-methoxyquinoline-3-carbonitrile;3-[4-[[7-(3-chloropropoxy)-3-cyano-6-methoxyquinolin-4-yl]amino]phenoxy]benzamide;3-[4-[[3-cyano-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]amino]phenoxy]benzamide;ethyl 3-(4-aminophenoxy)benzoate;methane
CID 157306194
4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-(4-nitrosopiperazin-1-yl)propoxy]quinoline-3-carbonitrile
CID 171379934
4-[(3-chloro-6-methoxy-2-pyridinyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
CID 10323578
7-[3-(4-aminopiperazin-1-yl)propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile
CID 154688469

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-cyano-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]amino]phenyl]benzenesulfonamide?
The IUPAC name of N-[4-[[3-cyano-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]amino]phenyl]benzenesulfonamide (CID 59095490) is N-[4-[[3-cyano-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]amino]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[4-[[3-cyano-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]amino]phenyl]benzenesulfonamide?
The canonical SMILES for N-[4-[[3-cyano-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]amino]phenyl]benzenesulfonamide is COc1cc2c(Nc3ccc(NS(=O)(=O)c4ccccc4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1.
What is the InChIKey of N-[4-[[3-cyano-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]amino]phenyl]benzenesulfonamide?
The InChIKey is UFINNXXLQPWHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O5S/c1-38-28-18-26-27(19-29(28)40-15-5-12-35-13-16-39-17-14-35)32-21-22(20-31)30(26)33-23-8-10-24(11-9-23)34-41(36,37)25-6-3-2-4-7-25/h2-4,6-11,18-19,21,34H,5,12-17H2,1H3,(H,32,33).
What are the key properties of N-[4-[[3-cyano-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]amino]phenyl]benzenesulfonamide?
N-[4-[[3-cyano-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]amino]phenyl]benzenesulfonamide has a molecular weight of 573.68 g/mol, XLogP of 4.76, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-cyano-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 59095490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).