methyl 6-[2-(benzenesulfonamido)-4-(4-carbamimidoylphenyl)phenoxy]hexanoate;hydrochloride

C26H30ClN3O5S — CID 67576903

IUPACmethyl 6-[2-(benzenesulfonamido)-4-(4-carbamimidoylphenyl)phenoxy]hexanoate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(-c2ccc(OCCCCCC(=O)OC)c(NS(=O)(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C26H29N3O5S.ClH/c1-33-25(30)10-6-3-7-17-34-24-16-15-21(19-11-13-20(14-12-19)26(27)28)18-23(24)29-35(31,32)22-8-4-2-5-9-22;/h2,4-5,8-9,11-16,18,29H,3,6-7,10,17H2,1H3,(H3,27,28);1H
InChIKeyLMVDCXXWKLNVJZ-UHFFFAOYSA-N
MW532.06 g/mol
LogP4.97
Rot. Bonds12

About methyl 6-[2-(benzenesulfonamido)-4-(4-carbamimidoylphenyl)phenoxy]hexanoate;hydrochloride

methyl 6-[2-(benzenesulfonamido)-4-(4-carbamimidoylphenyl)phenoxy]hexanoate;hydrochloride (PubChem CID 67576903) has the molecular formula C26H30ClN3O5S and a molecular weight of 532.06 g/mol. Its IUPAC name is methyl 6-[2-(benzenesulfonamido)-4-(4-carbamimidoylphenyl)phenoxy]hexanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 6-[2-(benzenesulfonamido)-4-(4-carbamimidoylphenyl)phenoxy]hexanoate;hydrochloride
PubChem CID67576903
Molecular FormulaC26H30ClN3O5S
Molecular Weight532.06 g/mol
Exact Mass531.16
IUPAC Namemethyl 6-[2-(benzenesulfonamido)-4-(4-carbamimidoylphenyl)phenoxy]hexanoate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(-c2ccc(OCCCCCC(=O)OC)c(NS(=O)(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C26H29N3O5S.ClH/c1-33-25(30)10-6-3-7-17-34-24-16-15-21(19-11-13-20(14-12-19)26(27)28)18-23(24)29-35(31,32)22-8-4-2-5-9-22;/h2,4-5,8-9,11-16,18,29H,3,6-7,10,17H2,1H3,(H3,27,28);1H
InChIKeyLMVDCXXWKLNVJZ-UHFFFAOYSA-N
XLogP4.97
TPSA131.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.06
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-(benzenesulfonamido)-4-(4-carbamimidoylphenyl)phenoxy]hexanoate;hydrochloride?
The IUPAC name of methyl 6-[2-(benzenesulfonamido)-4-(4-carbamimidoylphenyl)phenoxy]hexanoate;hydrochloride (CID 67576903) is methyl 6-[2-(benzenesulfonamido)-4-(4-carbamimidoylphenyl)phenoxy]hexanoate;hydrochloride.
What is the SMILES notation for methyl 6-[2-(benzenesulfonamido)-4-(4-carbamimidoylphenyl)phenoxy]hexanoate;hydrochloride?
The canonical SMILES for methyl 6-[2-(benzenesulfonamido)-4-(4-carbamimidoylphenyl)phenoxy]hexanoate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(-c2ccc(OCCCCCC(=O)OC)c(NS(=O)(=O)c3ccccc3)c2)cc1.
What is the InChIKey of methyl 6-[2-(benzenesulfonamido)-4-(4-carbamimidoylphenyl)phenoxy]hexanoate;hydrochloride?
The InChIKey is LMVDCXXWKLNVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5S.ClH/c1-33-25(30)10-6-3-7-17-34-24-16-15-21(19-11-13-20(14-12-19)26(27)28)18-23(24)29-35(31,32)22-8-4-2-5-9-22;/h2,4-5,8-9,11-16,18,29H,3,6-7,10,17H2,1H3,(H3,27,28);1H.
What are the key properties of methyl 6-[2-(benzenesulfonamido)-4-(4-carbamimidoylphenyl)phenoxy]hexanoate;hydrochloride?
methyl 6-[2-(benzenesulfonamido)-4-(4-carbamimidoylphenyl)phenoxy]hexanoate;hydrochloride has a molecular weight of 532.06 g/mol, XLogP of 4.97, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-(benzenesulfonamido)-4-(4-carbamimidoylphenyl)phenoxy]hexanoate;hydrochloride is sourced from PubChem (CID 67576903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).