N-[5-[2-amino-3-(methanesulfonamidomethyl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

C23H21F2N5O5S2 — CID 123519220

IUPACN-[5-[2-amino-3-(methanesulfonamidomethyl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1ncc(-c2ccc3nc(N)c(CNS(C)(=O)=O)cc3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C23H21F2N5O5S2/c1-35-23-20(30-37(33,34)21-6-4-17(24)10-18(21)25)9-15(11-27-23)13-3-5-19-14(7-13)8-16(22(26)29-19)12-28-36(2,31)32/h3-11,28,30H,12H2,1-2H3,(H2,26,29)
InChIKeyFRKLPXMOJZLNPG-UHFFFAOYSA-N
MW549.58 g/mol
LogP3.02
Rot. Bonds8

About N-[5-[2-amino-3-(methanesulfonamidomethyl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

N-[5-[2-amino-3-(methanesulfonamidomethyl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 123519220) has the molecular formula C23H21F2N5O5S2 and a molecular weight of 549.58 g/mol. Its IUPAC name is N-[5-[2-amino-3-(methanesulfonamidomethyl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[2-amino-3-(methanesulfonamidomethyl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
PubChem CID123519220
Molecular FormulaC23H21F2N5O5S2
Molecular Weight549.58 g/mol
Exact Mass549.10
IUPAC NameN-[5-[2-amino-3-(methanesulfonamidomethyl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1ncc(-c2ccc3nc(N)c(CNS(C)(=O)=O)cc3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C23H21F2N5O5S2/c1-35-23-20(30-37(33,34)21-6-4-17(24)10-18(21)25)9-15(11-27-23)13-3-5-19-14(7-13)8-16(22(26)29-19)12-28-36(2,31)32/h3-11,28,30H,12H2,1-2H3,(H2,26,29)
InChIKeyFRKLPXMOJZLNPG-UHFFFAOYSA-N
XLogP3.02
TPSA153.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.58
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-amino-3-(methanesulfonamidomethyl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[5-[2-amino-3-(methanesulfonamidomethyl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 123519220) is N-[5-[2-amino-3-(methanesulfonamidomethyl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[5-[2-amino-3-(methanesulfonamidomethyl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[5-[2-amino-3-(methanesulfonamidomethyl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is COc1ncc(-c2ccc3nc(N)c(CNS(C)(=O)=O)cc3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of N-[5-[2-amino-3-(methanesulfonamidomethyl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is FRKLPXMOJZLNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O5S2/c1-35-23-20(30-37(33,34)21-6-4-17(24)10-18(21)25)9-15(11-27-23)13-3-5-19-14(7-13)8-16(22(26)29-19)12-28-36(2,31)32/h3-11,28,30H,12H2,1-2H3,(H2,26,29).
What are the key properties of N-[5-[2-amino-3-(methanesulfonamidomethyl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
N-[5-[2-amino-3-(methanesulfonamidomethyl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 549.58 g/mol, XLogP of 3.02, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-amino-3-(methanesulfonamidomethyl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 123519220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).