N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide

C19H19N3O3S2 — CID 8802288

IUPACN-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
SMILESC[C@H](c1nc2ccccc2s1)N(C)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2
InChIInChI=1S/C19H19N3O3S2/c1-12(19-21-16-5-3-4-6-17(16)26-19)22(2)27(24,25)14-8-9-15-13(11-14)7-10-18(23)20-15/h3-6,8-9,11-12H,7,10H2,1-2H3,(H,20,23)/t12-/m1/s1
InChIKeyPVUBQBBVKMZLRX-GFCCVEGCSA-N
MW401.51 g/mol
LogP3.56
Rot. Bonds4

About N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide

N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide (PubChem CID 8802288) has the molecular formula C19H19N3O3S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
PubChem CID8802288
Molecular FormulaC19H19N3O3S2
Molecular Weight401.51 g/mol
Exact Mass401.09
IUPAC NameN-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
SMILESC[C@H](c1nc2ccccc2s1)N(C)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2
InChIInChI=1S/C19H19N3O3S2/c1-12(19-21-16-5-3-4-6-17(16)26-19)22(2)27(24,25)14-8-9-15-13(11-14)7-10-18(23)20-15/h3-6,8-9,11-12H,7,10H2,1-2H3,(H,20,23)/t12-/m1/s1
InChIKeyPVUBQBBVKMZLRX-GFCCVEGCSA-N
XLogP3.56
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide?
The IUPAC name of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide (CID 8802288) is N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide.
What is the SMILES notation for N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide?
The canonical SMILES for N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide is C[C@H](c1nc2ccccc2s1)N(C)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2.
What is the InChIKey of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide?
The InChIKey is PVUBQBBVKMZLRX-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H19N3O3S2/c1-12(19-21-16-5-3-4-6-17(16)26-19)22(2)27(24,25)14-8-9-15-13(11-14)7-10-18(23)20-15/h3-6,8-9,11-12H,7,10H2,1-2H3,(H,20,23)/t12-/m1/s1.
What are the key properties of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide?
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide has a molecular weight of 401.51 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide is sourced from PubChem (CID 8802288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).