2,4-difluoro-N-[2-methoxy-5-[4-[(E)-4-(4-methylpiperazin-1-yl)-4-oxobut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide

C30H29F2N5O4S — CID 162644684

IUPAC2,4-difluoro-N-[2-methoxy-5-[4-[(E)-4-(4-methylpiperazin-1-yl)-4-oxobut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2ccc3nccc(/C(C)=C/C(=O)N4CCN(C)CC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C30H29F2N5O4S/c1-19(14-29(38)37-12-10-36(2)11-13-37)23-8-9-33-26-6-4-20(15-24(23)26)21-16-27(30(41-3)34-18-21)35-42(39,40)28-7-5-22(31)17-25(28)32/h4-9,14-18,35H,10-13H2,1-3H3/b19-14+
InChIKeyRZMAPGTVSWFYCK-XMHGGMMESA-N
MW593.66 g/mol
LogP4.56
Rot. Bonds7

About 2,4-difluoro-N-[2-methoxy-5-[4-[(E)-4-(4-methylpiperazin-1-yl)-4-oxobut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide

2,4-difluoro-N-[2-methoxy-5-[4-[(E)-4-(4-methylpiperazin-1-yl)-4-oxobut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 162644684) has the molecular formula C30H29F2N5O4S and a molecular weight of 593.66 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-methoxy-5-[4-[(E)-4-(4-methylpiperazin-1-yl)-4-oxobut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[2-methoxy-5-[4-[(E)-4-(4-methylpiperazin-1-yl)-4-oxobut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
PubChem CID162644684
Molecular FormulaC30H29F2N5O4S
Molecular Weight593.66 g/mol
Exact Mass593.19
IUPAC Name2,4-difluoro-N-[2-methoxy-5-[4-[(E)-4-(4-methylpiperazin-1-yl)-4-oxobut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2ccc3nccc(/C(C)=C/C(=O)N4CCN(C)CC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C30H29F2N5O4S/c1-19(14-29(38)37-12-10-36(2)11-13-37)23-8-9-33-26-6-4-20(15-24(23)26)21-16-27(30(41-3)34-18-21)35-42(39,40)28-7-5-22(31)17-25(28)32/h4-9,14-18,35H,10-13H2,1-3H3/b19-14+
InChIKeyRZMAPGTVSWFYCK-XMHGGMMESA-N
XLogP4.56
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.66
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[4-[(E)-4-(4-methylpiperazin-1-yl)-4-oxobut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[4-[(E)-4-(4-methylpiperazin-1-yl)-4-oxobut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide (CID 162644684) is 2,4-difluoro-N-[2-methoxy-5-[4-[(E)-4-(4-methylpiperazin-1-yl)-4-oxobut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-[2-methoxy-5-[4-[(E)-4-(4-methylpiperazin-1-yl)-4-oxobut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[2-methoxy-5-[4-[(E)-4-(4-methylpiperazin-1-yl)-4-oxobut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide is COc1ncc(-c2ccc3nccc(/C(C)=C/C(=O)N4CCN(C)CC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[2-methoxy-5-[4-[(E)-4-(4-methylpiperazin-1-yl)-4-oxobut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The InChIKey is RZMAPGTVSWFYCK-XMHGGMMESA-N. The full InChI is InChI=1S/C30H29F2N5O4S/c1-19(14-29(38)37-12-10-36(2)11-13-37)23-8-9-33-26-6-4-20(15-24(23)26)21-16-27(30(41-3)34-18-21)35-42(39,40)28-7-5-22(31)17-25(28)32/h4-9,14-18,35H,10-13H2,1-3H3/b19-14+.
What are the key properties of 2,4-difluoro-N-[2-methoxy-5-[4-[(E)-4-(4-methylpiperazin-1-yl)-4-oxobut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?
2,4-difluoro-N-[2-methoxy-5-[4-[(E)-4-(4-methylpiperazin-1-yl)-4-oxobut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 593.66 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[2-methoxy-5-[4-[(E)-4-(4-methylpiperazin-1-yl)-4-oxobut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 162644684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).