6-[2-(benzenesulfonamido)-4-(4-carbamimidoylphenyl)phenoxy]hexanoic acid

C25H27N3O5S — CID 54350354

IUPAC6-[2-(benzenesulfonamido)-4-(4-carbamimidoylphenyl)phenoxy]hexanoic acid
SMILES[H]/N=C(\N)c1ccc(-c2ccc(OCCCCCC(=O)O)c(NS(=O)(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C25H27N3O5S/c26-25(27)19-12-10-18(11-13-19)20-14-15-23(33-16-6-2-5-9-24(29)30)22(17-20)28-34(31,32)21-7-3-1-4-8-21/h1,3-4,7-8,10-15,17,28H,2,5-6,9,16H2,(H3,26,27)(H,29,30)
InChIKeyUFHAWJBJWZGSSK-UHFFFAOYSA-N
MW481.57 g/mol
LogP4.46
Rot. Bonds12

About 6-[2-(benzenesulfonamido)-4-(4-carbamimidoylphenyl)phenoxy]hexanoic acid

6-[2-(benzenesulfonamido)-4-(4-carbamimidoylphenyl)phenoxy]hexanoic acid (PubChem CID 54350354) has the molecular formula C25H27N3O5S and a molecular weight of 481.57 g/mol. Its IUPAC name is 6-[2-(benzenesulfonamido)-4-(4-carbamimidoylphenyl)phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[2-(benzenesulfonamido)-4-(4-carbamimidoylphenyl)phenoxy]hexanoic acid
PubChem CID54350354
Molecular FormulaC25H27N3O5S
Molecular Weight481.57 g/mol
Exact Mass481.17
IUPAC Name6-[2-(benzenesulfonamido)-4-(4-carbamimidoylphenyl)phenoxy]hexanoic acid
SMILES[H]/N=C(\N)c1ccc(-c2ccc(OCCCCCC(=O)O)c(NS(=O)(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C25H27N3O5S/c26-25(27)19-12-10-18(11-13-19)20-14-15-23(33-16-6-2-5-9-24(29)30)22(17-20)28-34(31,32)21-7-3-1-4-8-21/h1,3-4,7-8,10-15,17,28H,2,5-6,9,16H2,(H3,26,27)(H,29,30)
InChIKeyUFHAWJBJWZGSSK-UHFFFAOYSA-N
XLogP4.46
TPSA142.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 6-[2-(benzenesulfonamido)-4-(4-carbamimidoylphenyl)phenoxy]hexanoate;hydrochloride
CID 67576903
6-[3-(4-carbamimidoylphenoxy)propylamino]hexanoic acid;hydrochloride
CID 67131778
2-(benzenesulfonamido)-4-phenylbenzamide
CID 70022066
4-[[3-[5-[3-[[(4-carbamimidoylphenyl)sulfonylamino]methyl]phenoxy]pentoxy]phenyl]methylsulfamoyl]benzenecarboximidamide
CID 22002072
4-[[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]amino]butanoic acid
CID 19419665
3-[2-[4-(4-carbamimidoylphenyl)phenoxy]ethyl-methylsulfonylamino]propanoic acid
CID 54220669
4-[2-[2-(benzenesulfonamido)phenoxy]ethoxy]benzoic acid
CID 68688333
(3S)-3-[5-(4-carbamimidoylphenoxy)pentanoylamino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid
CID 10478278
N-[5-(2-bromoacetyl)-2-phenylmethoxyphenyl]benzenesulfonamide
CID 87937653
6-[2-(5-carboxypentoxy)anilino]hexanoic acid
CID 69475364
N-(5-tert-butyl-4-hexadecoxy-2-hydroxyphenyl)benzenesulfonamide
CID 19747071
9-[2-(3-carboxypropoxy)phenoxy]nonanoic acid
CID 18795798

Frequently Asked Questions

What is the IUPAC name of 6-[2-(benzenesulfonamido)-4-(4-carbamimidoylphenyl)phenoxy]hexanoic acid?
The IUPAC name of 6-[2-(benzenesulfonamido)-4-(4-carbamimidoylphenyl)phenoxy]hexanoic acid (CID 54350354) is 6-[2-(benzenesulfonamido)-4-(4-carbamimidoylphenyl)phenoxy]hexanoic acid.
What is the SMILES notation for 6-[2-(benzenesulfonamido)-4-(4-carbamimidoylphenyl)phenoxy]hexanoic acid?
The canonical SMILES for 6-[2-(benzenesulfonamido)-4-(4-carbamimidoylphenyl)phenoxy]hexanoic acid is [H]/N=C(\N)c1ccc(-c2ccc(OCCCCCC(=O)O)c(NS(=O)(=O)c3ccccc3)c2)cc1.
What is the InChIKey of 6-[2-(benzenesulfonamido)-4-(4-carbamimidoylphenyl)phenoxy]hexanoic acid?
The InChIKey is UFHAWJBJWZGSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5S/c26-25(27)19-12-10-18(11-13-19)20-14-15-23(33-16-6-2-5-9-24(29)30)22(17-20)28-34(31,32)21-7-3-1-4-8-21/h1,3-4,7-8,10-15,17,28H,2,5-6,9,16H2,(H3,26,27)(H,29,30).
What are the key properties of 6-[2-(benzenesulfonamido)-4-(4-carbamimidoylphenyl)phenoxy]hexanoic acid?
6-[2-(benzenesulfonamido)-4-(4-carbamimidoylphenyl)phenoxy]hexanoic acid has a molecular weight of 481.57 g/mol, XLogP of 4.46, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(benzenesulfonamido)-4-(4-carbamimidoylphenyl)phenoxy]hexanoic acid is sourced from PubChem (CID 54350354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).