4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;7-chloro-2-methyl-3-(2-methylphenyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide

C28H27Cl2N5O8S2 — CID 68666232

IUPAC4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;7-chloro-2-methyl-3-(2-methylphenyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide
SMILESCc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C.NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
InChIInChI=1S/C16H16ClN3O3S.C12H11ClN2O5S/c1-9-5-3-4-6-14(9)20-10(2)19-13-8-12(17)15(24(18,22)23)7-11(13)16(20)21;13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h3-8,10,19H,1-2H3,(H2,18,22,23);1-5,15H,6H2,(H,16,17)(H2,14,18,19)
InChIKeyBNFPFHCZXVTLAJ-UHFFFAOYSA-N
MW696.59 g/mol
LogP4.60
Rot. Bonds7

About 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;7-chloro-2-methyl-3-(2-methylphenyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide

4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;7-chloro-2-methyl-3-(2-methylphenyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide (PubChem CID 68666232) has the molecular formula C28H27Cl2N5O8S2 and a molecular weight of 696.59 g/mol. Its IUPAC name is 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;7-chloro-2-methyl-3-(2-methylphenyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide.

Molecular Properties

Compound Name4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;7-chloro-2-methyl-3-(2-methylphenyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide
PubChem CID68666232
Molecular FormulaC28H27Cl2N5O8S2
Molecular Weight696.59 g/mol
Exact Mass695.07
IUPAC Name4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;7-chloro-2-methyl-3-(2-methylphenyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide
SMILESCc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C.NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
InChIInChI=1S/C16H16ClN3O3S.C12H11ClN2O5S/c1-9-5-3-4-6-14(9)20-10(2)19-13-8-12(17)15(24(18,22)23)7-11(13)16(20)21;13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h3-8,10,19H,1-2H3,(H2,18,22,23);1-5,15H,6H2,(H,16,17)(H2,14,18,19)
InChIKeyBNFPFHCZXVTLAJ-UHFFFAOYSA-N
XLogP4.60
TPSA215.13 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.59
LogP ≤ 54.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;7-chloro-2-methyl-3-(2-methylphenyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide?
The IUPAC name of 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;7-chloro-2-methyl-3-(2-methylphenyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide (CID 68666232) is 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;7-chloro-2-methyl-3-(2-methylphenyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide.
What is the SMILES notation for 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;7-chloro-2-methyl-3-(2-methylphenyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide?
The canonical SMILES for 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;7-chloro-2-methyl-3-(2-methylphenyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide is Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C.NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl.
What is the InChIKey of 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;7-chloro-2-methyl-3-(2-methylphenyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide?
The InChIKey is BNFPFHCZXVTLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O3S.C12H11ClN2O5S/c1-9-5-3-4-6-14(9)20-10(2)19-13-8-12(17)15(24(18,22)23)7-11(13)16(20)21;13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h3-8,10,19H,1-2H3,(H2,18,22,23);1-5,15H,6H2,(H,16,17)(H2,14,18,19).
What are the key properties of 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;7-chloro-2-methyl-3-(2-methylphenyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide?
4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;7-chloro-2-methyl-3-(2-methylphenyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide has a molecular weight of 696.59 g/mol, XLogP of 4.60, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;7-chloro-2-methyl-3-(2-methylphenyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide is sourced from PubChem (CID 68666232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).