N-tert-butyl-2-chloro-5-(8-fluoro-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzenesulfonamide

C21H24ClFN2O3S — CID 55768745

IUPACN-tert-butyl-2-chloro-5-(8-fluoro-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzenesulfonamide
SMILESCc1cc(F)c2c(c1)CCCN2C(=O)c1ccc(Cl)c(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C21H24ClFN2O3S/c1-13-10-14-6-5-9-25(19(14)17(23)11-13)20(26)15-7-8-16(22)18(12-15)29(27,28)24-21(2,3)4/h7-8,10-12,24H,5-6,9H2,1-4H3
InChIKeyVXOJVXAYKKYRRD-UHFFFAOYSA-N
MW438.95 g/mol
LogP4.46
Rot. Bonds3

About N-tert-butyl-2-chloro-5-(8-fluoro-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzenesulfonamide

N-tert-butyl-2-chloro-5-(8-fluoro-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzenesulfonamide (PubChem CID 55768745) has the molecular formula C21H24ClFN2O3S and a molecular weight of 438.95 g/mol. Its IUPAC name is N-tert-butyl-2-chloro-5-(8-fluoro-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-2-chloro-5-(8-fluoro-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzenesulfonamide
PubChem CID55768745
Molecular FormulaC21H24ClFN2O3S
Molecular Weight438.95 g/mol
Exact Mass438.12
IUPAC NameN-tert-butyl-2-chloro-5-(8-fluoro-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzenesulfonamide
SMILESCc1cc(F)c2c(c1)CCCN2C(=O)c1ccc(Cl)c(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C21H24ClFN2O3S/c1-13-10-14-6-5-9-25(19(14)17(23)11-13)20(26)15-7-8-16(22)18(12-15)29(27,28)24-21(2,3)4/h7-8,10-12,24H,5-6,9H2,1-4H3
InChIKeyVXOJVXAYKKYRRD-UHFFFAOYSA-N
XLogP4.46
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.95
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-chloro-5-(8-fluoro-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzenesulfonamide?
The IUPAC name of N-tert-butyl-2-chloro-5-(8-fluoro-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzenesulfonamide (CID 55768745) is N-tert-butyl-2-chloro-5-(8-fluoro-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-2-chloro-5-(8-fluoro-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzenesulfonamide?
The canonical SMILES for N-tert-butyl-2-chloro-5-(8-fluoro-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzenesulfonamide is Cc1cc(F)c2c(c1)CCCN2C(=O)c1ccc(Cl)c(S(=O)(=O)NC(C)(C)C)c1.
What is the InChIKey of N-tert-butyl-2-chloro-5-(8-fluoro-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzenesulfonamide?
The InChIKey is VXOJVXAYKKYRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN2O3S/c1-13-10-14-6-5-9-25(19(14)17(23)11-13)20(26)15-7-8-16(22)18(12-15)29(27,28)24-21(2,3)4/h7-8,10-12,24H,5-6,9H2,1-4H3.
What are the key properties of N-tert-butyl-2-chloro-5-(8-fluoro-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzenesulfonamide?
N-tert-butyl-2-chloro-5-(8-fluoro-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzenesulfonamide has a molecular weight of 438.95 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-chloro-5-(8-fluoro-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzenesulfonamide is sourced from PubChem (CID 55768745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).