tert-butyl N-(4-chlorophenyl)-N-[2-[3-[2-[2-(2-methylpropoxy)-5-oxocyclopenten-1-yl]ethyl]phenyl]-1-sulfonylethyl]carbamate

C30H36ClNO6S — CID 140603221

IUPACtert-butyl N-(4-chlorophenyl)-N-[2-[3-[2-[2-(2-methylpropoxy)-5-oxocyclopenten-1-yl]ethyl]phenyl]-1-sulfonylethyl]carbamate
SMILESCC(C)COC1=C(CCc2cccc(CC(N(C(=O)OC(C)(C)C)c3ccc(Cl)cc3)=S(=O)=O)c2)C(=O)CC1
InChIInChI=1S/C30H36ClNO6S/c1-20(2)19-37-27-16-15-26(33)25(27)14-9-21-7-6-8-22(17-21)18-28(39(35)36)32(29(34)38-30(3,4)5)24-12-10-23(31)11-13-24/h6-8,10-13,17,20H,9,14-16,18-19H2,1-5H3
InChIKeyFJCHHFIDAPLGGL-UHFFFAOYSA-N
MW574.14 g/mol
LogP6.56
Rot. Bonds9

About tert-butyl N-(4-chlorophenyl)-N-[2-[3-[2-[2-(2-methylpropoxy)-5-oxocyclopenten-1-yl]ethyl]phenyl]-1-sulfonylethyl]carbamate

tert-butyl N-(4-chlorophenyl)-N-[2-[3-[2-[2-(2-methylpropoxy)-5-oxocyclopenten-1-yl]ethyl]phenyl]-1-sulfonylethyl]carbamate (PubChem CID 140603221) has the molecular formula C30H36ClNO6S and a molecular weight of 574.14 g/mol. Its IUPAC name is tert-butyl N-(4-chlorophenyl)-N-[2-[3-[2-[2-(2-methylpropoxy)-5-oxocyclopenten-1-yl]ethyl]phenyl]-1-sulfonylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-chlorophenyl)-N-[2-[3-[2-[2-(2-methylpropoxy)-5-oxocyclopenten-1-yl]ethyl]phenyl]-1-sulfonylethyl]carbamate
PubChem CID140603221
Molecular FormulaC30H36ClNO6S
Molecular Weight574.14 g/mol
Exact Mass573.20
IUPAC Nametert-butyl N-(4-chlorophenyl)-N-[2-[3-[2-[2-(2-methylpropoxy)-5-oxocyclopenten-1-yl]ethyl]phenyl]-1-sulfonylethyl]carbamate
SMILESCC(C)COC1=C(CCc2cccc(CC(N(C(=O)OC(C)(C)C)c3ccc(Cl)cc3)=S(=O)=O)c2)C(=O)CC1
InChIInChI=1S/C30H36ClNO6S/c1-20(2)19-37-27-16-15-26(33)25(27)14-9-21-7-6-8-22(17-21)18-28(39(35)36)32(29(34)38-30(3,4)5)24-12-10-23(31)11-13-24/h6-8,10-13,17,20H,9,14-16,18-19H2,1-5H3
InChIKeyFJCHHFIDAPLGGL-UHFFFAOYSA-N
XLogP6.56
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.14
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-bromo-N-(4-chlorophenyl)carbamate
CID 87186979
tert-butyl N-(4-chlorophenyl)-N-[5-(iodomethyl)-1-sulfonyl-3,4-dihydro-2H-naphthalen-2-yl]carbamate
CID 131745821
tert-butyl N-[1-(2-benzylsulfanyl-5-chlorophenyl)cyclopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 138520361
tert-butyl N,N-bis(3-chlorophenyl)carbamate
CID 139244881
tert-butyl N-(4-chlorophenyl)sulfonyl-N-[2-[3-[(4-methoxy-2-oxo-3-phenylcyclopent-3-en-1-yl)methyl]phenyl]ethyl]carbamate
CID 71142367
tert-butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate
CID 138586671
tert-butyl N-(2-aminoethyl)-N-[(3-chlorophenyl)methyl]carbamate
CID 25209338
tert-butyl N-[4-(1-bromoethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 121232074
tert-butyl N-benzyl-N-(4-chlorobenzoyl)carbamate
CID 91938097
tert-butyl 2-(3-ethylphenyl)acetate
CID 71064752
tert-butyl N-[[3-chloro-5-(4-methylpentyl)phenyl]methyl]-N-(2-methylpropyl)carbamate
CID 58531470
tert-butyl N-[(3-chlorophenyl)methyl]-N-(2-hydroxyethyl)carbamate
CID 25209043

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-chlorophenyl)-N-[2-[3-[2-[2-(2-methylpropoxy)-5-oxocyclopenten-1-yl]ethyl]phenyl]-1-sulfonylethyl]carbamate?
The IUPAC name of tert-butyl N-(4-chlorophenyl)-N-[2-[3-[2-[2-(2-methylpropoxy)-5-oxocyclopenten-1-yl]ethyl]phenyl]-1-sulfonylethyl]carbamate (CID 140603221) is tert-butyl N-(4-chlorophenyl)-N-[2-[3-[2-[2-(2-methylpropoxy)-5-oxocyclopenten-1-yl]ethyl]phenyl]-1-sulfonylethyl]carbamate.
What is the SMILES notation for tert-butyl N-(4-chlorophenyl)-N-[2-[3-[2-[2-(2-methylpropoxy)-5-oxocyclopenten-1-yl]ethyl]phenyl]-1-sulfonylethyl]carbamate?
The canonical SMILES for tert-butyl N-(4-chlorophenyl)-N-[2-[3-[2-[2-(2-methylpropoxy)-5-oxocyclopenten-1-yl]ethyl]phenyl]-1-sulfonylethyl]carbamate is CC(C)COC1=C(CCc2cccc(CC(N(C(=O)OC(C)(C)C)c3ccc(Cl)cc3)=S(=O)=O)c2)C(=O)CC1.
What is the InChIKey of tert-butyl N-(4-chlorophenyl)-N-[2-[3-[2-[2-(2-methylpropoxy)-5-oxocyclopenten-1-yl]ethyl]phenyl]-1-sulfonylethyl]carbamate?
The InChIKey is FJCHHFIDAPLGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClNO6S/c1-20(2)19-37-27-16-15-26(33)25(27)14-9-21-7-6-8-22(17-21)18-28(39(35)36)32(29(34)38-30(3,4)5)24-12-10-23(31)11-13-24/h6-8,10-13,17,20H,9,14-16,18-19H2,1-5H3.
What are the key properties of tert-butyl N-(4-chlorophenyl)-N-[2-[3-[2-[2-(2-methylpropoxy)-5-oxocyclopenten-1-yl]ethyl]phenyl]-1-sulfonylethyl]carbamate?
tert-butyl N-(4-chlorophenyl)-N-[2-[3-[2-[2-(2-methylpropoxy)-5-oxocyclopenten-1-yl]ethyl]phenyl]-1-sulfonylethyl]carbamate has a molecular weight of 574.14 g/mol, XLogP of 6.56, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-chlorophenyl)-N-[2-[3-[2-[2-(2-methylpropoxy)-5-oxocyclopenten-1-yl]ethyl]phenyl]-1-sulfonylethyl]carbamate is sourced from PubChem (CID 140603221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).