4-[(3-butyl-7-methyl-2-oxoimidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]-3,5-difluorobenzenesulfonamide

C21H21F2N5O3S — CID 164954515

IUPAC4-[(3-butyl-7-methyl-2-oxoimidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]-3,5-difluorobenzenesulfonamide
SMILESCCCCn1c(=O)n(Cc2c(F)cc(S(N)(=O)=O)cc2F)c2c3ccc(C)nc3ncc21
InChIInChI=1S/C21H21F2N5O3S/c1-3-4-7-27-18-10-25-20-14(6-5-12(2)26-20)19(18)28(21(27)29)11-15-16(22)8-13(9-17(15)23)32(24,30)31/h5-6,8-10H,3-4,7,11H2,1-2H3,(H2,24,30,31)
InChIKeyNCMIYECVOOAWKA-UHFFFAOYSA-N
MW461.49 g/mol
LogP2.83
Rot. Bonds6

About 4-[(3-butyl-7-methyl-2-oxoimidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]-3,5-difluorobenzenesulfonamide

4-[(3-butyl-7-methyl-2-oxoimidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]-3,5-difluorobenzenesulfonamide (PubChem CID 164954515) has the molecular formula C21H21F2N5O3S and a molecular weight of 461.49 g/mol. Its IUPAC name is 4-[(3-butyl-7-methyl-2-oxoimidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]-3,5-difluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[(3-butyl-7-methyl-2-oxoimidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]-3,5-difluorobenzenesulfonamide
PubChem CID164954515
Molecular FormulaC21H21F2N5O3S
Molecular Weight461.49 g/mol
Exact Mass461.13
IUPAC Name4-[(3-butyl-7-methyl-2-oxoimidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]-3,5-difluorobenzenesulfonamide
SMILESCCCCn1c(=O)n(Cc2c(F)cc(S(N)(=O)=O)cc2F)c2c3ccc(C)nc3ncc21
InChIInChI=1S/C21H21F2N5O3S/c1-3-4-7-27-18-10-25-20-14(6-5-12(2)26-20)19(18)28(21(27)29)11-15-16(22)8-13(9-17(15)23)32(24,30)31/h5-6,8-10H,3-4,7,11H2,1-2H3,(H2,24,30,31)
InChIKeyNCMIYECVOOAWKA-UHFFFAOYSA-N
XLogP2.83
TPSA112.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-butyl-7-methyl-2-oxoimidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]-3,5-difluorobenzenesulfonamide?
The IUPAC name of 4-[(3-butyl-7-methyl-2-oxoimidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]-3,5-difluorobenzenesulfonamide (CID 164954515) is 4-[(3-butyl-7-methyl-2-oxoimidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]-3,5-difluorobenzenesulfonamide.
What is the SMILES notation for 4-[(3-butyl-7-methyl-2-oxoimidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]-3,5-difluorobenzenesulfonamide?
The canonical SMILES for 4-[(3-butyl-7-methyl-2-oxoimidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]-3,5-difluorobenzenesulfonamide is CCCCn1c(=O)n(Cc2c(F)cc(S(N)(=O)=O)cc2F)c2c3ccc(C)nc3ncc21.
What is the InChIKey of 4-[(3-butyl-7-methyl-2-oxoimidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]-3,5-difluorobenzenesulfonamide?
The InChIKey is NCMIYECVOOAWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O3S/c1-3-4-7-27-18-10-25-20-14(6-5-12(2)26-20)19(18)28(21(27)29)11-15-16(22)8-13(9-17(15)23)32(24,30)31/h5-6,8-10H,3-4,7,11H2,1-2H3,(H2,24,30,31).
What are the key properties of 4-[(3-butyl-7-methyl-2-oxoimidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]-3,5-difluorobenzenesulfonamide?
4-[(3-butyl-7-methyl-2-oxoimidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]-3,5-difluorobenzenesulfonamide has a molecular weight of 461.49 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-butyl-7-methyl-2-oxoimidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]-3,5-difluorobenzenesulfonamide is sourced from PubChem (CID 164954515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).