N-(1,3-benzodioxol-5-ylmethyl)-6-morpholin-4-ylsulfonyl-4-oxo-1H-quinoline-3-carboxamide

C22H21N3O7S — CID 3239651

IUPACN-(1,3-benzodioxol-5-ylmethyl)-6-morpholin-4-ylsulfonyl-4-oxo-1H-quinoline-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1c[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O
InChIInChI=1S/C22H21N3O7S/c26-21-16-10-15(33(28,29)25-5-7-30-8-6-25)2-3-18(16)23-12-17(21)22(27)24-11-14-1-4-19-20(9-14)32-13-31-19/h1-4,9-10,12H,5-8,11,13H2,(H,23,26)(H,24,27)
InChIKeyNRIDAVSQFACFHZ-UHFFFAOYSA-N
MW471.49 g/mol
LogP1.21
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-6-morpholin-4-ylsulfonyl-4-oxo-1H-quinoline-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-6-morpholin-4-ylsulfonyl-4-oxo-1H-quinoline-3-carboxamide (PubChem CID 3239651) has the molecular formula C22H21N3O7S and a molecular weight of 471.49 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-morpholin-4-ylsulfonyl-4-oxo-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-6-morpholin-4-ylsulfonyl-4-oxo-1H-quinoline-3-carboxamide
PubChem CID3239651
Molecular FormulaC22H21N3O7S
Molecular Weight471.49 g/mol
Exact Mass471.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-6-morpholin-4-ylsulfonyl-4-oxo-1H-quinoline-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1c[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O
InChIInChI=1S/C22H21N3O7S/c26-21-16-10-15(33(28,29)25-5-7-30-8-6-25)2-3-18(16)23-12-17(21)22(27)24-11-14-1-4-19-20(9-14)32-13-31-19/h1-4,9-10,12H,5-8,11,13H2,(H,23,26)(H,24,27)
InChIKeyNRIDAVSQFACFHZ-UHFFFAOYSA-N
XLogP1.21
TPSA127.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-morpholin-4-ylsulfonyl-4-oxo-1H-quinoline-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-morpholin-4-ylsulfonyl-4-oxo-1H-quinoline-3-carboxamide (CID 3239651) is N-(1,3-benzodioxol-5-ylmethyl)-6-morpholin-4-ylsulfonyl-4-oxo-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-morpholin-4-ylsulfonyl-4-oxo-1H-quinoline-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-morpholin-4-ylsulfonyl-4-oxo-1H-quinoline-3-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1c[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-morpholin-4-ylsulfonyl-4-oxo-1H-quinoline-3-carboxamide?
The InChIKey is NRIDAVSQFACFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O7S/c26-21-16-10-15(33(28,29)25-5-7-30-8-6-25)2-3-18(16)23-12-17(21)22(27)24-11-14-1-4-19-20(9-14)32-13-31-19/h1-4,9-10,12H,5-8,11,13H2,(H,23,26)(H,24,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-morpholin-4-ylsulfonyl-4-oxo-1H-quinoline-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-6-morpholin-4-ylsulfonyl-4-oxo-1H-quinoline-3-carboxamide has a molecular weight of 471.49 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-6-morpholin-4-ylsulfonyl-4-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 3239651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).