[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3,5-diaminobenzoate

C20H23ClN4O5S — CID 4836451

IUPAC[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3,5-diaminobenzoate
SMILESNc1cc(N)cc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1
InChIInChI=1S/C20H23ClN4O5S/c21-17-5-4-16(31(28,29)25-6-2-1-3-7-25)11-18(17)24-19(26)12-30-20(27)13-8-14(22)10-15(23)9-13/h4-5,8-11H,1-3,6-7,12,22-23H2,(H,24,26)
InChIKeyBCVLGGZRCDGBHP-UHFFFAOYSA-N
MW466.95 g/mol
LogP2.47
Rot. Bonds6

About [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3,5-diaminobenzoate

[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3,5-diaminobenzoate (PubChem CID 4836451) has the molecular formula C20H23ClN4O5S and a molecular weight of 466.95 g/mol. Its IUPAC name is [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3,5-diaminobenzoate.

Molecular Properties

Compound Name[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3,5-diaminobenzoate
PubChem CID4836451
Molecular FormulaC20H23ClN4O5S
Molecular Weight466.95 g/mol
Exact Mass466.11
IUPAC Name[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3,5-diaminobenzoate
SMILESNc1cc(N)cc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1
InChIInChI=1S/C20H23ClN4O5S/c21-17-5-4-16(31(28,29)25-6-2-1-3-7-25)11-18(17)24-19(26)12-30-20(27)13-8-14(22)10-15(23)9-13/h4-5,8-11H,1-3,6-7,12,22-23H2,(H,24,26)
InChIKeyBCVLGGZRCDGBHP-UHFFFAOYSA-N
XLogP2.47
TPSA144.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.95
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3,5-diaminobenzoate?
The IUPAC name of [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3,5-diaminobenzoate (CID 4836451) is [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3,5-diaminobenzoate.
What is the SMILES notation for [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3,5-diaminobenzoate?
The canonical SMILES for [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3,5-diaminobenzoate is Nc1cc(N)cc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1.
What is the InChIKey of [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3,5-diaminobenzoate?
The InChIKey is BCVLGGZRCDGBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O5S/c21-17-5-4-16(31(28,29)25-6-2-1-3-7-25)11-18(17)24-19(26)12-30-20(27)13-8-14(22)10-15(23)9-13/h4-5,8-11H,1-3,6-7,12,22-23H2,(H,24,26).
What are the key properties of [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3,5-diaminobenzoate?
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3,5-diaminobenzoate has a molecular weight of 466.95 g/mol, XLogP of 2.47, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3,5-diaminobenzoate is sourced from PubChem (CID 4836451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).