N-[2-chloro-5-[4-[4-[(dimethylamino)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide

C29H23ClF2N4O2S — CID 121406011

IUPACN-[2-chloro-5-[4-[4-[(dimethylamino)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCN(C)Cc1ccc(-c2ccnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5F)c4)cc23)cc1
InChIInChI=1S/C29H23ClF2N4O2S/c1-36(2)17-18-3-5-19(6-4-18)23-11-12-33-26-9-7-20(13-24(23)26)21-14-27(29(30)34-16-21)35-39(37,38)28-10-8-22(31)15-25(28)32/h3-16,35H,17H2,1-2H3
InChIKeyFJLJTMIUVZNAAN-UHFFFAOYSA-N
MW565.05 g/mol
LogP6.76
Rot. Bonds7

About N-[2-chloro-5-[4-[4-[(dimethylamino)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide

N-[2-chloro-5-[4-[4-[(dimethylamino)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 121406011) has the molecular formula C29H23ClF2N4O2S and a molecular weight of 565.05 g/mol. Its IUPAC name is N-[2-chloro-5-[4-[4-[(dimethylamino)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-[4-[4-[(dimethylamino)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
PubChem CID121406011
Molecular FormulaC29H23ClF2N4O2S
Molecular Weight565.05 g/mol
Exact Mass564.12
IUPAC NameN-[2-chloro-5-[4-[4-[(dimethylamino)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCN(C)Cc1ccc(-c2ccnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5F)c4)cc23)cc1
InChIInChI=1S/C29H23ClF2N4O2S/c1-36(2)17-18-3-5-19(6-4-18)23-11-12-33-26-9-7-20(13-24(23)26)21-14-27(29(30)34-16-21)35-39(37,38)28-10-8-22(31)15-25(28)32/h3-16,35H,17H2,1-2H3
InChIKeyFJLJTMIUVZNAAN-UHFFFAOYSA-N
XLogP6.76
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.05
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[4-[4-[(dimethylamino)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[2-chloro-5-[4-[4-[(dimethylamino)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 121406011) is N-[2-chloro-5-[4-[4-[(dimethylamino)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[2-chloro-5-[4-[4-[(dimethylamino)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[2-chloro-5-[4-[4-[(dimethylamino)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide is CN(C)Cc1ccc(-c2ccnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5F)c4)cc23)cc1.
What is the InChIKey of N-[2-chloro-5-[4-[4-[(dimethylamino)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is FJLJTMIUVZNAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClF2N4O2S/c1-36(2)17-18-3-5-19(6-4-18)23-11-12-33-26-9-7-20(13-24(23)26)21-14-27(29(30)34-16-21)35-39(37,38)28-10-8-22(31)15-25(28)32/h3-16,35H,17H2,1-2H3.
What are the key properties of N-[2-chloro-5-[4-[4-[(dimethylamino)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
N-[2-chloro-5-[4-[4-[(dimethylamino)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 565.05 g/mol, XLogP of 6.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[4-[4-[(dimethylamino)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 121406011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).