ethyl 4-[2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate

C23H28ClN3O6S — CID 2974846

IUPACethyl 4-[2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(Cl)c2)CC1
InChIInChI=1S/C23H28ClN3O6S/c1-3-33-23(29)26-13-11-25(12-14-26)22(28)17-27(16-18-7-5-4-6-8-18)34(30,31)19-9-10-21(32-2)20(24)15-19/h4-10,15H,3,11-14,16-17H2,1-2H3
InChIKeyFNHFVNFSRSNYKV-UHFFFAOYSA-N
MW510.01 g/mol
LogP2.84
Rot. Bonds8

About ethyl 4-[2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate (PubChem CID 2974846) has the molecular formula C23H28ClN3O6S and a molecular weight of 510.01 g/mol. Its IUPAC name is ethyl 4-[2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate
PubChem CID2974846
Molecular FormulaC23H28ClN3O6S
Molecular Weight510.01 g/mol
Exact Mass509.14
IUPAC Nameethyl 4-[2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(Cl)c2)CC1
InChIInChI=1S/C23H28ClN3O6S/c1-3-33-23(29)26-13-11-25(12-14-26)22(28)17-27(16-18-7-5-4-6-8-18)34(30,31)19-9-10-21(32-2)20(24)15-19/h4-10,15H,3,11-14,16-17H2,1-2H3
InChIKeyFNHFVNFSRSNYKV-UHFFFAOYSA-N
XLogP2.84
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.01
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate (CID 2974846) is ethyl 4-[2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(Cl)c2)CC1.
What is the InChIKey of ethyl 4-[2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate?
The InChIKey is FNHFVNFSRSNYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O6S/c1-3-33-23(29)26-13-11-25(12-14-26)22(28)17-27(16-18-7-5-4-6-8-18)34(30,31)19-9-10-21(32-2)20(24)15-19/h4-10,15H,3,11-14,16-17H2,1-2H3.
What are the key properties of ethyl 4-[2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate has a molecular weight of 510.01 g/mol, XLogP of 2.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 2974846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).