ethyl 4-[(3-carbamimidoylphenyl)methyl-[[3-(2,4-dichlorophenyl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate

C28H30Cl2N6O5S — CID 71496422

IUPACethyl 4-[(3-carbamimidoylphenyl)methyl-[[3-(2,4-dichlorophenyl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate
SMILES[H]/N=C(\N)c1cccc(CN(NS(=O)(=O)c2cccc(-c3ccc(Cl)cc3Cl)c2)C(=O)N2CCN(C(=O)OCC)CC2)c1
InChIInChI=1S/C28H30Cl2N6O5S/c1-2-41-28(38)35-13-11-34(12-14-35)27(37)36(18-19-5-3-7-21(15-19)26(31)32)33-42(39,40)23-8-4-6-20(16-23)24-10-9-22(29)17-25(24)30/h3-10,15-17,33H,2,11-14,18H2,1H3,(H3,31,32)
InChIKeyKHBXUTUNFDXHRT-UHFFFAOYSA-N
MW633.56 g/mol
LogP4.53
Rot. Bonds8

About ethyl 4-[(3-carbamimidoylphenyl)methyl-[[3-(2,4-dichlorophenyl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate

ethyl 4-[(3-carbamimidoylphenyl)methyl-[[3-(2,4-dichlorophenyl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate (PubChem CID 71496422) has the molecular formula C28H30Cl2N6O5S and a molecular weight of 633.56 g/mol. Its IUPAC name is ethyl 4-[(3-carbamimidoylphenyl)methyl-[[3-(2,4-dichlorophenyl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-carbamimidoylphenyl)methyl-[[3-(2,4-dichlorophenyl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate
PubChem CID71496422
Molecular FormulaC28H30Cl2N6O5S
Molecular Weight633.56 g/mol
Exact Mass632.14
IUPAC Nameethyl 4-[(3-carbamimidoylphenyl)methyl-[[3-(2,4-dichlorophenyl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate
SMILES[H]/N=C(\N)c1cccc(CN(NS(=O)(=O)c2cccc(-c3ccc(Cl)cc3Cl)c2)C(=O)N2CCN(C(=O)OCC)CC2)c1
InChIInChI=1S/C28H30Cl2N6O5S/c1-2-41-28(38)35-13-11-34(12-14-35)27(37)36(18-19-5-3-7-21(15-19)26(31)32)33-42(39,40)23-8-4-6-20(16-23)24-10-9-22(29)17-25(24)30/h3-10,15-17,33H,2,11-14,18H2,1H3,(H3,31,32)
InChIKeyKHBXUTUNFDXHRT-UHFFFAOYSA-N
XLogP4.53
TPSA149.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.56
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-carbamimidoylphenyl)methyl-[[3-(2,4-dichlorophenyl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(3-carbamimidoylphenyl)methyl-[[3-(2,4-dichlorophenyl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate (CID 71496422) is ethyl 4-[(3-carbamimidoylphenyl)methyl-[[3-(2,4-dichlorophenyl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3-carbamimidoylphenyl)methyl-[[3-(2,4-dichlorophenyl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3-carbamimidoylphenyl)methyl-[[3-(2,4-dichlorophenyl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate is [H]/N=C(\N)c1cccc(CN(NS(=O)(=O)c2cccc(-c3ccc(Cl)cc3Cl)c2)C(=O)N2CCN(C(=O)OCC)CC2)c1.
What is the InChIKey of ethyl 4-[(3-carbamimidoylphenyl)methyl-[[3-(2,4-dichlorophenyl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate?
The InChIKey is KHBXUTUNFDXHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N6O5S/c1-2-41-28(38)35-13-11-34(12-14-35)27(37)36(18-19-5-3-7-21(15-19)26(31)32)33-42(39,40)23-8-4-6-20(16-23)24-10-9-22(29)17-25(24)30/h3-10,15-17,33H,2,11-14,18H2,1H3,(H3,31,32).
What are the key properties of ethyl 4-[(3-carbamimidoylphenyl)methyl-[[3-(2,4-dichlorophenyl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate?
ethyl 4-[(3-carbamimidoylphenyl)methyl-[[3-(2,4-dichlorophenyl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate has a molecular weight of 633.56 g/mol, XLogP of 4.53, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-carbamimidoylphenyl)methyl-[[3-(2,4-dichlorophenyl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 71496422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).