ethyl 4-[6-chloro-3-[(2-chloro-3-fluorophenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylate

C21H22Cl2FN3O6S — CID 50996778

IUPACethyl 4-[6-chloro-3-[(2-chloro-3-fluorophenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(F)c3Cl)c2O)CC1
InChIInChI=1S/C21H22Cl2FN3O6S/c1-2-33-21(30)27-10-8-12(9-11-27)34(31,32)19-13(22)6-7-16(18(19)28)26-20(29)25-15-5-3-4-14(24)17(15)23/h3-7,12,28H,2,8-11H2,1H3,(H2,25,26,29)
InChIKeyUNSQETVNQPAXKQ-UHFFFAOYSA-N
MW534.39 g/mol
LogP4.88
Rot. Bonds5

About ethyl 4-[6-chloro-3-[(2-chloro-3-fluorophenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylate

ethyl 4-[6-chloro-3-[(2-chloro-3-fluorophenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylate (PubChem CID 50996778) has the molecular formula C21H22Cl2FN3O6S and a molecular weight of 534.39 g/mol. Its IUPAC name is ethyl 4-[6-chloro-3-[(2-chloro-3-fluorophenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-chloro-3-[(2-chloro-3-fluorophenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylate
PubChem CID50996778
Molecular FormulaC21H22Cl2FN3O6S
Molecular Weight534.39 g/mol
Exact Mass533.06
IUPAC Nameethyl 4-[6-chloro-3-[(2-chloro-3-fluorophenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(F)c3Cl)c2O)CC1
InChIInChI=1S/C21H22Cl2FN3O6S/c1-2-33-21(30)27-10-8-12(9-11-27)34(31,32)19-13(22)6-7-16(18(19)28)26-20(29)25-15-5-3-4-14(24)17(15)23/h3-7,12,28H,2,8-11H2,1H3,(H2,25,26,29)
InChIKeyUNSQETVNQPAXKQ-UHFFFAOYSA-N
XLogP4.88
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.39
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-chloro-3-[(2-chloro-3-fluorophenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylate?
The IUPAC name of ethyl 4-[6-chloro-3-[(2-chloro-3-fluorophenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylate (CID 50996778) is ethyl 4-[6-chloro-3-[(2-chloro-3-fluorophenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-chloro-3-[(2-chloro-3-fluorophenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-chloro-3-[(2-chloro-3-fluorophenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylate is CCOC(=O)N1CCC(S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(F)c3Cl)c2O)CC1.
What is the InChIKey of ethyl 4-[6-chloro-3-[(2-chloro-3-fluorophenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylate?
The InChIKey is UNSQETVNQPAXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2FN3O6S/c1-2-33-21(30)27-10-8-12(9-11-27)34(31,32)19-13(22)6-7-16(18(19)28)26-20(29)25-15-5-3-4-14(24)17(15)23/h3-7,12,28H,2,8-11H2,1H3,(H2,25,26,29).
What are the key properties of ethyl 4-[6-chloro-3-[(2-chloro-3-fluorophenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylate?
ethyl 4-[6-chloro-3-[(2-chloro-3-fluorophenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylate has a molecular weight of 534.39 g/mol, XLogP of 4.88, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-chloro-3-[(2-chloro-3-fluorophenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylate is sourced from PubChem (CID 50996778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).