6-[[2-(3-aminopropylamino)phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid

C19H25N3O5S — CID 68864816

IUPAC6-[[2-(3-aminopropylamino)phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid
SMILESCCc1ccc(NS(=O)(=O)c2ccccc2NCCCN)c(C(=O)O)c1OC
InChIInChI=1S/C19H25N3O5S/c1-3-13-9-10-15(17(19(23)24)18(13)27-2)22-28(25,26)16-8-5-4-7-14(16)21-12-6-11-20/h4-5,7-10,21-22H,3,6,11-12,20H2,1-2H3,(H,23,24)
InChIKeyUKAMRWUSKHNFQH-UHFFFAOYSA-N
MW407.49 g/mol
LogP2.52
Rot. Bonds10

About 6-[[2-(3-aminopropylamino)phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid

6-[[2-(3-aminopropylamino)phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid (PubChem CID 68864816) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is 6-[[2-(3-aminopropylamino)phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid.

Molecular Properties

Compound Name6-[[2-(3-aminopropylamino)phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid
PubChem CID68864816
Molecular FormulaC19H25N3O5S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC Name6-[[2-(3-aminopropylamino)phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid
SMILESCCc1ccc(NS(=O)(=O)c2ccccc2NCCCN)c(C(=O)O)c1OC
InChIInChI=1S/C19H25N3O5S/c1-3-13-9-10-15(17(19(23)24)18(13)27-2)22-28(25,26)16-8-5-4-7-14(16)21-12-6-11-20/h4-5,7-10,21-22H,3,6,11-12,20H2,1-2H3,(H,23,24)
InChIKeyUKAMRWUSKHNFQH-UHFFFAOYSA-N
XLogP2.52
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-2-methoxy-6-[[2-(2-phenylethyl)phenyl]sulfonylamino]benzoic acid
CID 68862480
3,5-diethyl-2-methoxy-6-[[2-(3-morpholin-4-ylpropylamino)phenyl]sulfonylamino]benzoic acid
CID 87605136
2-[[2-(3,3-dimethylbutylamino)phenyl]sulfonylamino]naphthalene-1-carboxylic acid
CID 68864170
2-[[2-(2-propan-2-yloxyethylamino)phenyl]sulfonylamino]naphthalene-1-carboxylic acid
CID 68864527
N'-(2-methylsulfonylphenyl)propane-1,3-diamine
CID 43453491
6-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid
CID 23647784
3-ethyl-6-[[4-fluoro-2-[4-(2-methylpyrrolidin-1-yl)butyl]phenyl]sulfonylamino]-2-methoxybenzoic acid
CID 68864186
2-(6-aminohexylamino)-N-methylbenzenesulfonamide
CID 107845260
(8S)-2-[[2-[3-(diethylamino)propylamino]phenyl]sulfonylamino]-8-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 68863555
2-[[2-[2-(dipropylamino)ethylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 68864056
2-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-8-methyl-5,6-dihydronaphthalene-1-carboxylic acid
CID 68864889
2-[[2-[3-[bis(2-hydroxyethyl)amino]propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 11677588

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(3-aminopropylamino)phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid?
The IUPAC name of 6-[[2-(3-aminopropylamino)phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid (CID 68864816) is 6-[[2-(3-aminopropylamino)phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid.
What is the SMILES notation for 6-[[2-(3-aminopropylamino)phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid?
The canonical SMILES for 6-[[2-(3-aminopropylamino)phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid is CCc1ccc(NS(=O)(=O)c2ccccc2NCCCN)c(C(=O)O)c1OC.
What is the InChIKey of 6-[[2-(3-aminopropylamino)phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid?
The InChIKey is UKAMRWUSKHNFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5S/c1-3-13-9-10-15(17(19(23)24)18(13)27-2)22-28(25,26)16-8-5-4-7-14(16)21-12-6-11-20/h4-5,7-10,21-22H,3,6,11-12,20H2,1-2H3,(H,23,24).
What are the key properties of 6-[[2-(3-aminopropylamino)phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid?
6-[[2-(3-aminopropylamino)phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid has a molecular weight of 407.49 g/mol, XLogP of 2.52, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(3-aminopropylamino)phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid is sourced from PubChem (CID 68864816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).