tert-butyl N-[1-(2-benzylsulfanyl-5-chlorophenyl)cyclopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C26H32ClNO4S — CID 138520361

IUPACtert-butyl N-[1-(2-benzylsulfanyl-5-chlorophenyl)cyclopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1(c2cc(Cl)ccc2SCc2ccccc2)CC1
InChIInChI=1S/C26H32ClNO4S/c1-24(2,3)31-22(29)28(23(30)32-25(4,5)6)26(14-15-26)20-16-19(27)12-13-21(20)33-17-18-10-8-7-9-11-18/h7-13,16H,14-15,17H2,1-6H3
InChIKeyFVSNEDGCNFPYIF-UHFFFAOYSA-N
MW490.07 g/mol
LogP7.79
Rot. Bonds5

About tert-butyl N-[1-(2-benzylsulfanyl-5-chlorophenyl)cyclopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[1-(2-benzylsulfanyl-5-chlorophenyl)cyclopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 138520361) has the molecular formula C26H32ClNO4S and a molecular weight of 490.07 g/mol. Its IUPAC name is tert-butyl N-[1-(2-benzylsulfanyl-5-chlorophenyl)cyclopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-benzylsulfanyl-5-chlorophenyl)cyclopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID138520361
Molecular FormulaC26H32ClNO4S
Molecular Weight490.07 g/mol
Exact Mass489.17
IUPAC Nametert-butyl N-[1-(2-benzylsulfanyl-5-chlorophenyl)cyclopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1(c2cc(Cl)ccc2SCc2ccccc2)CC1
InChIInChI=1S/C26H32ClNO4S/c1-24(2,3)31-22(29)28(23(30)32-25(4,5)6)26(14-15-26)20-16-19(27)12-13-21(20)33-17-18-10-8-7-9-11-18/h7-13,16H,14-15,17H2,1-6H3
InChIKeyFVSNEDGCNFPYIF-UHFFFAOYSA-N
XLogP7.79
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.07
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-benzylsulfanyl-5-chlorophenyl)cyclopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-benzylsulfanyl-5-chlorophenyl)cyclopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 138520361) is tert-butyl N-[1-(2-benzylsulfanyl-5-chlorophenyl)cyclopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-benzylsulfanyl-5-chlorophenyl)cyclopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-benzylsulfanyl-5-chlorophenyl)cyclopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1(c2cc(Cl)ccc2SCc2ccccc2)CC1.
What is the InChIKey of tert-butyl N-[1-(2-benzylsulfanyl-5-chlorophenyl)cyclopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is FVSNEDGCNFPYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClNO4S/c1-24(2,3)31-22(29)28(23(30)32-25(4,5)6)26(14-15-26)20-16-19(27)12-13-21(20)33-17-18-10-8-7-9-11-18/h7-13,16H,14-15,17H2,1-6H3.
What are the key properties of tert-butyl N-[1-(2-benzylsulfanyl-5-chlorophenyl)cyclopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[1-(2-benzylsulfanyl-5-chlorophenyl)cyclopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 490.07 g/mol, XLogP of 7.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-benzylsulfanyl-5-chlorophenyl)cyclopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 138520361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).