ethyl 2-[5-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;dihydrochloride

C29H36Cl2N6O4S — CID 23302859

IUPACethyl 2-[5-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(Cc2nc3cc(N(CCN(C)C)S(=O)(=O)c4ccccc4)ccc3n2CC(=O)OCC)cc1
InChIInChI=1S/C29H34N6O4S.2ClH/c1-4-39-28(36)20-34-26-15-14-23(35(17-16-33(2)3)40(37,38)24-8-6-5-7-9-24)19-25(26)32-27(34)18-21-10-12-22(13-11-21)29(30)31;;/h5-15,19H,4,16-18,20H2,1-3H3,(H3,30,31);2*1H
InChIKeyMSKDGZYJUTYIED-UHFFFAOYSA-N
MW635.62 g/mol
LogP4.07
Rot. Bonds12

About ethyl 2-[5-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;dihydrochloride

ethyl 2-[5-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;dihydrochloride (PubChem CID 23302859) has the molecular formula C29H36Cl2N6O4S and a molecular weight of 635.62 g/mol. Its IUPAC name is ethyl 2-[5-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;dihydrochloride.

Molecular Properties

Compound Nameethyl 2-[5-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;dihydrochloride
PubChem CID23302859
Molecular FormulaC29H36Cl2N6O4S
Molecular Weight635.62 g/mol
Exact Mass634.19
IUPAC Nameethyl 2-[5-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(Cc2nc3cc(N(CCN(C)C)S(=O)(=O)c4ccccc4)ccc3n2CC(=O)OCC)cc1
InChIInChI=1S/C29H34N6O4S.2ClH/c1-4-39-28(36)20-34-26-15-14-23(35(17-16-33(2)3)40(37,38)24-8-6-5-7-9-24)19-25(26)32-27(34)18-21-10-12-22(13-11-21)29(30)31;;/h5-15,19H,4,16-18,20H2,1-3H3,(H3,30,31);2*1H
InChIKeyMSKDGZYJUTYIED-UHFFFAOYSA-N
XLogP4.07
TPSA134.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.62
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 ethyl 2-[5-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;dihydrochloride?
The IUPAC name of ethyl 2-[5-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;dihydrochloride (CID 23302859) is ethyl 2-[5-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;dihydrochloride.
What is the SMILES notation for ethyl 2-[5-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;dihydrochloride?
The canonical SMILES for ethyl 2-[5-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc(Cc2nc3cc(N(CCN(C)C)S(=O)(=O)c4ccccc4)ccc3n2CC(=O)OCC)cc1.
What is the InChIKey of ethyl 2-[5-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;dihydrochloride?
The InChIKey is MSKDGZYJUTYIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O4S.2ClH/c1-4-39-28(36)20-34-26-15-14-23(35(17-16-33(2)3)40(37,38)24-8-6-5-7-9-24)19-25(26)32-27(34)18-21-10-12-22(13-11-21)29(30)31;;/h5-15,19H,4,16-18,20H2,1-3H3,(H3,30,31);2*1H.
What are the key properties of ethyl 2-[5-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;dihydrochloride?
ethyl 2-[5-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;dihydrochloride has a molecular weight of 635.62 g/mol, XLogP of 4.07, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;dihydrochloride is sourced from PubChem (CID 23302859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).