N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-6-morpholin-4-ylsulfonyl-4-oxoquinoline-3-carboxamide

C24H25N3O7S — CID 3238889

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-6-morpholin-4-ylsulfonyl-4-oxoquinoline-3-carboxamide
SMILESCCn1cc(C(=O)NCc2ccc3c(c2)OCO3)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C24H25N3O7S/c1-2-26-14-19(24(29)25-13-16-3-6-21-22(11-16)34-15-33-21)23(28)18-12-17(4-5-20(18)26)35(30,31)27-7-9-32-10-8-27/h3-6,11-12,14H,2,7-10,13,15H2,1H3,(H,25,29)
InChIKeyCKLNJEVAHISUMB-UHFFFAOYSA-N
MW499.55 g/mol
LogP1.70
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-6-morpholin-4-ylsulfonyl-4-oxoquinoline-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-6-morpholin-4-ylsulfonyl-4-oxoquinoline-3-carboxamide (PubChem CID 3238889) has the molecular formula C24H25N3O7S and a molecular weight of 499.55 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-6-morpholin-4-ylsulfonyl-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-6-morpholin-4-ylsulfonyl-4-oxoquinoline-3-carboxamide
PubChem CID3238889
Molecular FormulaC24H25N3O7S
Molecular Weight499.55 g/mol
Exact Mass499.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-6-morpholin-4-ylsulfonyl-4-oxoquinoline-3-carboxamide
SMILESCCn1cc(C(=O)NCc2ccc3c(c2)OCO3)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C24H25N3O7S/c1-2-26-14-19(24(29)25-13-16-3-6-21-22(11-16)34-15-33-21)23(28)18-12-17(4-5-20(18)26)35(30,31)27-7-9-32-10-8-27/h3-6,11-12,14H,2,7-10,13,15H2,1H3,(H,25,29)
InChIKeyCKLNJEVAHISUMB-UHFFFAOYSA-N
XLogP1.70
TPSA116.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-6-morpholin-4-ylsulfonyl-4-oxoquinoline-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-6-morpholin-4-ylsulfonyl-4-oxoquinoline-3-carboxamide (CID 3238889) is N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-6-morpholin-4-ylsulfonyl-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-6-morpholin-4-ylsulfonyl-4-oxoquinoline-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-6-morpholin-4-ylsulfonyl-4-oxoquinoline-3-carboxamide is CCn1cc(C(=O)NCc2ccc3c(c2)OCO3)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-6-morpholin-4-ylsulfonyl-4-oxoquinoline-3-carboxamide?
The InChIKey is CKLNJEVAHISUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O7S/c1-2-26-14-19(24(29)25-13-16-3-6-21-22(11-16)34-15-33-21)23(28)18-12-17(4-5-20(18)26)35(30,31)27-7-9-32-10-8-27/h3-6,11-12,14H,2,7-10,13,15H2,1H3,(H,25,29).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-6-morpholin-4-ylsulfonyl-4-oxoquinoline-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-6-morpholin-4-ylsulfonyl-4-oxoquinoline-3-carboxamide has a molecular weight of 499.55 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-6-morpholin-4-ylsulfonyl-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 3238889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).