tert-butyl 4-[2-[(4-chlorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxymethyl]hept-6-enoate

C25H38ClNO7S — CID 67912183

IUPACtert-butyl 4-[2-[(4-chlorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxymethyl]hept-6-enoate
SMILESC=CCC(CCC(=O)OC(C)(C)C)COCCN(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H38ClNO7S/c1-8-9-19(10-15-22(28)33-24(2,3)4)18-32-17-16-27(23(29)34-25(5,6)7)35(30,31)21-13-11-20(26)12-14-21/h8,11-14,19H,1,9-10,15-18H2,2-7H3
InChIKeyDSUQTFSTXBOLAT-UHFFFAOYSA-N
MW532.10 g/mol
LogP5.60
Rot. Bonds12

About tert-butyl 4-[2-[(4-chlorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxymethyl]hept-6-enoate

tert-butyl 4-[2-[(4-chlorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxymethyl]hept-6-enoate (PubChem CID 67912183) has the molecular formula C25H38ClNO7S and a molecular weight of 532.10 g/mol. Its IUPAC name is tert-butyl 4-[2-[(4-chlorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxymethyl]hept-6-enoate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(4-chlorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxymethyl]hept-6-enoate
PubChem CID67912183
Molecular FormulaC25H38ClNO7S
Molecular Weight532.10 g/mol
Exact Mass531.21
IUPAC Nametert-butyl 4-[2-[(4-chlorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxymethyl]hept-6-enoate
SMILESC=CCC(CCC(=O)OC(C)(C)C)COCCN(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H38ClNO7S/c1-8-9-19(10-15-22(28)33-24(2,3)4)18-32-17-16-27(23(29)34-25(5,6)7)35(30,31)21-13-11-20(26)12-14-21/h8,11-14,19H,1,9-10,15-18H2,2-7H3
InChIKeyDSUQTFSTXBOLAT-UHFFFAOYSA-N
XLogP5.60
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.10
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(4-chlorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxymethyl]hept-6-enoate?
The IUPAC name of tert-butyl 4-[2-[(4-chlorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxymethyl]hept-6-enoate (CID 67912183) is tert-butyl 4-[2-[(4-chlorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxymethyl]hept-6-enoate.
What is the SMILES notation for tert-butyl 4-[2-[(4-chlorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxymethyl]hept-6-enoate?
The canonical SMILES for tert-butyl 4-[2-[(4-chlorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxymethyl]hept-6-enoate is C=CCC(CCC(=O)OC(C)(C)C)COCCN(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 4-[2-[(4-chlorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxymethyl]hept-6-enoate?
The InChIKey is DSUQTFSTXBOLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38ClNO7S/c1-8-9-19(10-15-22(28)33-24(2,3)4)18-32-17-16-27(23(29)34-25(5,6)7)35(30,31)21-13-11-20(26)12-14-21/h8,11-14,19H,1,9-10,15-18H2,2-7H3.
What are the key properties of tert-butyl 4-[2-[(4-chlorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxymethyl]hept-6-enoate?
tert-butyl 4-[2-[(4-chlorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxymethyl]hept-6-enoate has a molecular weight of 532.10 g/mol, XLogP of 5.60, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(4-chlorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxymethyl]hept-6-enoate is sourced from PubChem (CID 67912183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).