tert-butyl 5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)hexanoate

C22H26Cl3NO4S — CID 22275971

IUPACtert-butyl 5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)hexanoate
SMILESCC(CCCC(=O)OC(C)(C)C)N(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H26Cl3NO4S/c1-15(6-5-7-21(27)30-22(2,3)4)26(20-14-17(24)10-13-19(20)25)31(28,29)18-11-8-16(23)9-12-18/h8-15H,5-7H2,1-4H3
InChIKeyRFABZRTUQXHOHS-UHFFFAOYSA-N
MW506.88 g/mol
LogP6.74
Rot. Bonds8

About tert-butyl 5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)hexanoate

tert-butyl 5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)hexanoate (PubChem CID 22275971) has the molecular formula C22H26Cl3NO4S and a molecular weight of 506.88 g/mol. Its IUPAC name is tert-butyl 5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)hexanoate.

Molecular Properties

Compound Nametert-butyl 5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)hexanoate
PubChem CID22275971
Molecular FormulaC22H26Cl3NO4S
Molecular Weight506.88 g/mol
Exact Mass505.06
IUPAC Nametert-butyl 5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)hexanoate
SMILESCC(CCCC(=O)OC(C)(C)C)N(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H26Cl3NO4S/c1-15(6-5-7-21(27)30-22(2,3)4)26(20-14-17(24)10-13-19(20)25)31(28,29)18-11-8-16(23)9-12-18/h8-15H,5-7H2,1-4H3
InChIKeyRFABZRTUQXHOHS-UHFFFAOYSA-N
XLogP6.74
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.88
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)hexanoate?
The IUPAC name of tert-butyl 5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)hexanoate (CID 22275971) is tert-butyl 5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)hexanoate.
What is the SMILES notation for tert-butyl 5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)hexanoate?
The canonical SMILES for tert-butyl 5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)hexanoate is CC(CCCC(=O)OC(C)(C)C)N(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)hexanoate?
The InChIKey is RFABZRTUQXHOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl3NO4S/c1-15(6-5-7-21(27)30-22(2,3)4)26(20-14-17(24)10-13-19(20)25)31(28,29)18-11-8-16(23)9-12-18/h8-15H,5-7H2,1-4H3.
What are the key properties of tert-butyl 5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)hexanoate?
tert-butyl 5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)hexanoate has a molecular weight of 506.88 g/mol, XLogP of 6.74, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)hexanoate is sourced from PubChem (CID 22275971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).