N-[3-[bis(benzenesulfonyl)amino]-4-fluorophenyl]-2-chloroquinoline-3-carboxamide

C28H19ClFN3O5S2 — CID 166430895

IUPACN-[3-[bis(benzenesulfonyl)amino]-4-fluorophenyl]-2-chloroquinoline-3-carboxamide
SMILESO=C(Nc1ccc(F)c(N(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)c1)c1cc2ccccc2nc1Cl
InChIInChI=1S/C28H19ClFN3O5S2/c29-27-23(17-19-9-7-8-14-25(19)32-27)28(34)31-20-15-16-24(30)26(18-20)33(39(35,36)21-10-3-1-4-11-21)40(37,38)22-12-5-2-6-13-22/h1-18H,(H,31,34)
InChIKeyZLYRRHGJZDPRIB-UHFFFAOYSA-N
MW596.06 g/mol
LogP5.86
Rot. Bonds7

About N-[3-[bis(benzenesulfonyl)amino]-4-fluorophenyl]-2-chloroquinoline-3-carboxamide

N-[3-[bis(benzenesulfonyl)amino]-4-fluorophenyl]-2-chloroquinoline-3-carboxamide (PubChem CID 166430895) has the molecular formula C28H19ClFN3O5S2 and a molecular weight of 596.06 g/mol. Its IUPAC name is N-[3-[bis(benzenesulfonyl)amino]-4-fluorophenyl]-2-chloroquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[3-[bis(benzenesulfonyl)amino]-4-fluorophenyl]-2-chloroquinoline-3-carboxamide
PubChem CID166430895
Molecular FormulaC28H19ClFN3O5S2
Molecular Weight596.06 g/mol
Exact Mass595.04
IUPAC NameN-[3-[bis(benzenesulfonyl)amino]-4-fluorophenyl]-2-chloroquinoline-3-carboxamide
SMILESO=C(Nc1ccc(F)c(N(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)c1)c1cc2ccccc2nc1Cl
InChIInChI=1S/C28H19ClFN3O5S2/c29-27-23(17-19-9-7-8-14-25(19)32-27)28(34)31-20-15-16-24(30)26(18-20)33(39(35,36)21-10-3-1-4-11-21)40(37,38)22-12-5-2-6-13-22/h1-18H,(H,31,34)
InChIKeyZLYRRHGJZDPRIB-UHFFFAOYSA-N
XLogP5.86
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.06
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[bis(benzenesulfonyl)amino]-4-fluorophenyl]-2,2-dimethyl-3H-1-benzofuran-6-carboxamide
CID 166376156
N-[3-[bis(benzenesulfonyl)amino]-4-fluorophenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 166376399
N-(3-acetamidophenyl)-2-chloro-7-fluoroquinoline-3-carboxamide
CID 110299194
4-[[N-(benzenesulfonyl)anilino]methyl]-N-(3,4-difluorophenyl)benzamide
CID 1297380
5-chloro-N-[3-(dimethylsulfamoyl)phenyl]-2-fluorobenzamide
CID 9077073
N-(4-chlorophenyl)-6-fluoroquinoline-7-carboxamide
CID 142343829
N-(4-bromo-3-fluorophenyl)quinoline-2-carboxamide
CID 65435460
N-(3-fluorophenyl)-2-methylquinoline-3-carboxamide
CID 2140491
2-[N-(benzenesulfonyl)-2-chloroanilino]-N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]acetamide
CID 92648474
2-[benzenesulfonyl(methyl)amino]-N-(4-bromo-3-chlorophenyl)benzamide
CID 126272189
2-chloro-N-(2-chlorophenyl)-7-fluoroquinoline-3-carboxamide
CID 110299179
2-chloro-N-(3,5-dimethylphenyl)-7-fluoroquinoline-3-carboxamide
CID 110299173

Frequently Asked Questions

What is the IUPAC name of N-[3-[bis(benzenesulfonyl)amino]-4-fluorophenyl]-2-chloroquinoline-3-carboxamide?
The IUPAC name of N-[3-[bis(benzenesulfonyl)amino]-4-fluorophenyl]-2-chloroquinoline-3-carboxamide (CID 166430895) is N-[3-[bis(benzenesulfonyl)amino]-4-fluorophenyl]-2-chloroquinoline-3-carboxamide.
What is the SMILES notation for N-[3-[bis(benzenesulfonyl)amino]-4-fluorophenyl]-2-chloroquinoline-3-carboxamide?
The canonical SMILES for N-[3-[bis(benzenesulfonyl)amino]-4-fluorophenyl]-2-chloroquinoline-3-carboxamide is O=C(Nc1ccc(F)c(N(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)c1)c1cc2ccccc2nc1Cl.
What is the InChIKey of N-[3-[bis(benzenesulfonyl)amino]-4-fluorophenyl]-2-chloroquinoline-3-carboxamide?
The InChIKey is ZLYRRHGJZDPRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClFN3O5S2/c29-27-23(17-19-9-7-8-14-25(19)32-27)28(34)31-20-15-16-24(30)26(18-20)33(39(35,36)21-10-3-1-4-11-21)40(37,38)22-12-5-2-6-13-22/h1-18H,(H,31,34).
What are the key properties of N-[3-[bis(benzenesulfonyl)amino]-4-fluorophenyl]-2-chloroquinoline-3-carboxamide?
N-[3-[bis(benzenesulfonyl)amino]-4-fluorophenyl]-2-chloroquinoline-3-carboxamide has a molecular weight of 596.06 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[bis(benzenesulfonyl)amino]-4-fluorophenyl]-2-chloroquinoline-3-carboxamide is sourced from PubChem (CID 166430895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).