2-[(E)-3-[4-[3-(dimethylamino)pyrazole-1-carbonyl]phenyl]-3-oxoprop-1-enyl]quinoline-6-sulfonamide

C24H21N5O4S — CID 11691405

IUPAC2-[(E)-3-[4-[3-(dimethylamino)pyrazole-1-carbonyl]phenyl]-3-oxoprop-1-enyl]quinoline-6-sulfonamide
SMILESCN(C)c1ccn(C(=O)c2ccc(C(=O)/C=C/c3ccc4cc(S(N)(=O)=O)ccc4n3)cc2)n1
InChIInChI=1S/C24H21N5O4S/c1-28(2)23-13-14-29(27-23)24(31)17-5-3-16(4-6-17)22(30)12-9-19-8-7-18-15-20(34(25,32)33)10-11-21(18)26-19/h3-15H,1-2H3,(H2,25,32,33)/b12-9+
InChIKeyDDLQCHJDUXCCJB-FMIVXFBMSA-N
MW475.53 g/mol
LogP2.73
Rot. Bonds6

About 2-[(E)-3-[4-[3-(dimethylamino)pyrazole-1-carbonyl]phenyl]-3-oxoprop-1-enyl]quinoline-6-sulfonamide

2-[(E)-3-[4-[3-(dimethylamino)pyrazole-1-carbonyl]phenyl]-3-oxoprop-1-enyl]quinoline-6-sulfonamide (PubChem CID 11691405) has the molecular formula C24H21N5O4S and a molecular weight of 475.53 g/mol. Its IUPAC name is 2-[(E)-3-[4-[3-(dimethylamino)pyrazole-1-carbonyl]phenyl]-3-oxoprop-1-enyl]quinoline-6-sulfonamide.

Molecular Properties

Compound Name2-[(E)-3-[4-[3-(dimethylamino)pyrazole-1-carbonyl]phenyl]-3-oxoprop-1-enyl]quinoline-6-sulfonamide
PubChem CID11691405
Molecular FormulaC24H21N5O4S
Molecular Weight475.53 g/mol
Exact Mass475.13
IUPAC Name2-[(E)-3-[4-[3-(dimethylamino)pyrazole-1-carbonyl]phenyl]-3-oxoprop-1-enyl]quinoline-6-sulfonamide
SMILESCN(C)c1ccn(C(=O)c2ccc(C(=O)/C=C/c3ccc4cc(S(N)(=O)=O)ccc4n3)cc2)n1
InChIInChI=1S/C24H21N5O4S/c1-28(2)23-13-14-29(27-23)24(31)17-5-3-16(4-6-17)22(30)12-9-19-8-7-18-15-20(34(25,32)33)10-11-21(18)26-19/h3-15H,1-2H3,(H2,25,32,33)/b12-9+
InChIKeyDDLQCHJDUXCCJB-FMIVXFBMSA-N
XLogP2.73
TPSA128.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[4-[3-(dimethylamino)pyrazole-1-carbonyl]phenyl]-3-quinoxalin-2-ylprop-2-en-1-one
CID 11560333
(E)-1-[4-(4-acetylpiperazine-1-carbonyl)phenyl]-3-quinolin-2-ylprop-2-en-1-one
CID 11718577
(E)-1-[4-(pyrrolidine-1-carbonyl)phenyl]-3-quinolin-2-ylprop-2-en-1-one
CID 11595580
(E)-1-naphthalen-2-yl-3-quinolin-2-ylprop-2-en-1-one
CID 66760009
3-(6-methoxyquinolin-2-yl)prop-2-enamide
CID 175848652
4-[(Z)-3-[4-(dimethylamino)phenyl]-3-oxoprop-1-enyl]benzene-1,3-diolate
CID 101361692
1-pyridin-4-yl-3-quinolin-2-ylprop-2-en-1-one
CID 74395294
N,N-dimethyl-4-[3-(2,4,5-trimethylphenyl)prop-2-enoyl]benzenesulfonamide
CID 74252367
1-[4-[(E)-3-quinolin-2-ylprop-2-enoyl]benzoyl]pyrrolidine-2-carboxamide
CID 11538566
2-(4-sulfamoylphenoxy)ethyl (E)-3-quinolin-2-ylprop-2-enoate
CID 8848396
1-[4-(3-quinolin-2-ylprop-2-enoyl)benzoyl]piperidine-4-carboxylic acid
CID 67013380
4-[3-(2,5-dimethylphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 4015705

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[4-[3-(dimethylamino)pyrazole-1-carbonyl]phenyl]-3-oxoprop-1-enyl]quinoline-6-sulfonamide?
The IUPAC name of 2-[(E)-3-[4-[3-(dimethylamino)pyrazole-1-carbonyl]phenyl]-3-oxoprop-1-enyl]quinoline-6-sulfonamide (CID 11691405) is 2-[(E)-3-[4-[3-(dimethylamino)pyrazole-1-carbonyl]phenyl]-3-oxoprop-1-enyl]quinoline-6-sulfonamide.
What is the SMILES notation for 2-[(E)-3-[4-[3-(dimethylamino)pyrazole-1-carbonyl]phenyl]-3-oxoprop-1-enyl]quinoline-6-sulfonamide?
The canonical SMILES for 2-[(E)-3-[4-[3-(dimethylamino)pyrazole-1-carbonyl]phenyl]-3-oxoprop-1-enyl]quinoline-6-sulfonamide is CN(C)c1ccn(C(=O)c2ccc(C(=O)/C=C/c3ccc4cc(S(N)(=O)=O)ccc4n3)cc2)n1.
What is the InChIKey of 2-[(E)-3-[4-[3-(dimethylamino)pyrazole-1-carbonyl]phenyl]-3-oxoprop-1-enyl]quinoline-6-sulfonamide?
The InChIKey is DDLQCHJDUXCCJB-FMIVXFBMSA-N. The full InChI is InChI=1S/C24H21N5O4S/c1-28(2)23-13-14-29(27-23)24(31)17-5-3-16(4-6-17)22(30)12-9-19-8-7-18-15-20(34(25,32)33)10-11-21(18)26-19/h3-15H,1-2H3,(H2,25,32,33)/b12-9+.
What are the key properties of 2-[(E)-3-[4-[3-(dimethylamino)pyrazole-1-carbonyl]phenyl]-3-oxoprop-1-enyl]quinoline-6-sulfonamide?
2-[(E)-3-[4-[3-(dimethylamino)pyrazole-1-carbonyl]phenyl]-3-oxoprop-1-enyl]quinoline-6-sulfonamide has a molecular weight of 475.53 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-[4-[3-(dimethylamino)pyrazole-1-carbonyl]phenyl]-3-oxoprop-1-enyl]quinoline-6-sulfonamide is sourced from PubChem (CID 11691405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).