6-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid

C22H31N3O5S — CID 23647781

IUPAC6-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid
SMILESCCc1ccc(NS(=O)(=O)c2ccccc2NCCCCN(C)C)c(C(=O)O)c1OC
InChIInChI=1S/C22H31N3O5S/c1-5-16-12-13-18(20(22(26)27)21(16)30-4)24-31(28,29)19-11-7-6-10-17(19)23-14-8-9-15-25(2)3/h6-7,10-13,23-24H,5,8-9,14-15H2,1-4H3,(H,26,27)
InChIKeyCPMUKIGPVJDDAC-UHFFFAOYSA-N
MW449.57 g/mol
LogP3.51
Rot. Bonds12

About 6-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid

6-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid (PubChem CID 23647781) has the molecular formula C22H31N3O5S and a molecular weight of 449.57 g/mol. Its IUPAC name is 6-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid.

Molecular Properties

Compound Name6-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid
PubChem CID23647781
Molecular FormulaC22H31N3O5S
Molecular Weight449.57 g/mol
Exact Mass449.20
IUPAC Name6-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid
SMILESCCc1ccc(NS(=O)(=O)c2ccccc2NCCCCN(C)C)c(C(=O)O)c1OC
InChIInChI=1S/C22H31N3O5S/c1-5-16-12-13-18(20(22(26)27)21(16)30-4)24-31(28,29)19-11-7-6-10-17(19)23-14-8-9-15-25(2)3/h6-7,10-13,23-24H,5,8-9,14-15H2,1-4H3,(H,26,27)
InChIKeyCPMUKIGPVJDDAC-UHFFFAOYSA-N
XLogP3.51
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid with MolForge

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Related Compounds

5,6-Disubstituted anthranilic acid sulfonamide, 9h
CID 23647768
5,6-Disubstituted anthranilic acid sulfonamide, 16a
CID 23647775
2-(2-Aminoethoxy)-3-Ethyl-6-{[(4-Fluorophenyl)sulfonyl]amino}benzoic Acid
CID 23647776
5,6-Disubstituted anthranilic acid sulfonamide, 19a
CID 23647778
5,6-Disubstituted anthranilic acid sulfonamide, 19f
CID 23647783
5,6-Disubstituted anthranilic acid sulfonamide, 19c
CID 23647780
5,6-Disubstituted anthranilic acid sulfonamide, 19e
CID 23647782
5,6-Disubstituted anthranilic acid sulfonamide, 19g
CID 23647784
5,6-Disubstituted anthranilic acid sulfonamide, 19h
CID 23647785
2-(2-Azaniumylethoxy)-3-ethyl-6-[(4-fluorophenyl)sulfonylamino]benzoate
CID 44629443
2-Methoxy-6-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 122220864
5-(Dimethylsulfamoyl)-2-methoxy-4-(8,8,8-trifluorooctylamino)benzoic acid
CID 155168044

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid?
The IUPAC name of 6-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid (CID 23647781) is 6-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid.
What is the SMILES notation for 6-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid?
The canonical SMILES for 6-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid is CCc1ccc(NS(=O)(=O)c2ccccc2NCCCCN(C)C)c(C(=O)O)c1OC.
What is the InChIKey of 6-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid?
The InChIKey is CPMUKIGPVJDDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O5S/c1-5-16-12-13-18(20(22(26)27)21(16)30-4)24-31(28,29)19-11-7-6-10-17(19)23-14-8-9-15-25(2)3/h6-7,10-13,23-24H,5,8-9,14-15H2,1-4H3,(H,26,27).
What are the key properties of 6-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid?
6-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid has a molecular weight of 449.57 g/mol, XLogP of 3.51, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid is sourced from PubChem (CID 23647781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).