tert-butyl N-(4-chlorophenyl)sulfonyl-N-[2-[3-[(4-methoxy-2-oxo-3-phenylcyclopent-3-en-1-yl)methyl]phenyl]ethyl]carbamate

C32H34ClNO6S — CID 71142367

IUPACtert-butyl N-(4-chlorophenyl)sulfonyl-N-[2-[3-[(4-methoxy-2-oxo-3-phenylcyclopent-3-en-1-yl)methyl]phenyl]ethyl]carbamate
SMILESCOC1=C(c2ccccc2)C(=O)C(Cc2cccc(CCN(C(=O)OC(C)(C)C)S(=O)(=O)c3ccc(Cl)cc3)c2)C1
InChIInChI=1S/C32H34ClNO6S/c1-32(2,3)40-31(36)34(41(37,38)27-15-13-26(33)14-16-27)18-17-22-9-8-10-23(19-22)20-25-21-28(39-4)29(30(25)35)24-11-6-5-7-12-24/h5-16,19,25H,17-18,20-21H2,1-4H3
InChIKeyFKAYCAIDQGIFAR-UHFFFAOYSA-N
MW596.15 g/mol
LogP6.70
Rot. Bonds9

About tert-butyl N-(4-chlorophenyl)sulfonyl-N-[2-[3-[(4-methoxy-2-oxo-3-phenylcyclopent-3-en-1-yl)methyl]phenyl]ethyl]carbamate

tert-butyl N-(4-chlorophenyl)sulfonyl-N-[2-[3-[(4-methoxy-2-oxo-3-phenylcyclopent-3-en-1-yl)methyl]phenyl]ethyl]carbamate (PubChem CID 71142367) has the molecular formula C32H34ClNO6S and a molecular weight of 596.15 g/mol. Its IUPAC name is tert-butyl N-(4-chlorophenyl)sulfonyl-N-[2-[3-[(4-methoxy-2-oxo-3-phenylcyclopent-3-en-1-yl)methyl]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-chlorophenyl)sulfonyl-N-[2-[3-[(4-methoxy-2-oxo-3-phenylcyclopent-3-en-1-yl)methyl]phenyl]ethyl]carbamate
PubChem CID71142367
Molecular FormulaC32H34ClNO6S
Molecular Weight596.15 g/mol
Exact Mass595.18
IUPAC Nametert-butyl N-(4-chlorophenyl)sulfonyl-N-[2-[3-[(4-methoxy-2-oxo-3-phenylcyclopent-3-en-1-yl)methyl]phenyl]ethyl]carbamate
SMILESCOC1=C(c2ccccc2)C(=O)C(Cc2cccc(CCN(C(=O)OC(C)(C)C)S(=O)(=O)c3ccc(Cl)cc3)c2)C1
InChIInChI=1S/C32H34ClNO6S/c1-32(2,3)40-31(36)34(41(37,38)27-15-13-26(33)14-16-27)18-17-22-9-8-10-23(19-22)20-25-21-28(39-4)29(30(25)35)24-11-6-5-7-12-24/h5-16,19,25H,17-18,20-21H2,1-4H3
InChIKeyFKAYCAIDQGIFAR-UHFFFAOYSA-N
XLogP6.70
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.15
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-(4-chlorophenyl)sulfonyl-N-ethylcarbamate
CID 10358605
tert-butyl N-[(4-chlorophenyl)methyl]-N-methylsulfonylcarbamate
CID 1484576
3-[3-[[benzenesulfonyloxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]propanoic acid
CID 91549519
N-(4-chlorophenyl)sulfonyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]cyclopropanecarboxamide
CID 100676001
tert-butyl N-(benzenesulfonyl)-N-[(4-cyanophenyl)methyl]carbamate
CID 150196264
2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(3-methylsulfonylphenyl)sulfonylamino]propanoic acid
CID 123276948
tert-butyl N-[(1R,3R)-3-[(3-chlorophenyl)methyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate
CID 59581954
tert-butyl N-(3,3-dimethylbutyl)-N-(4-methylphenyl)sulfonylcarbamate
CID 177466380
tert-butyl 4-[2-[(4-chlorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxymethyl]hept-6-enoate
CID 67912183
tert-butyl N-benzyl-N-(4-chlorobenzoyl)carbamate
CID 91938097
tert-butyl N-[(Z)-2-(benzenesulfonyl)but-2-enyl]-N-benzylcarbamate
CID 10621089
2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(3-methylphenyl)methyl]acetamide
CID 100790406

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-chlorophenyl)sulfonyl-N-[2-[3-[(4-methoxy-2-oxo-3-phenylcyclopent-3-en-1-yl)methyl]phenyl]ethyl]carbamate?
The IUPAC name of 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) is tert-butyl N-(4-chlorophenyl)sulfonyl-N-[2-[3-[(4-methoxy-2-oxo-3-phenylcyclopent-3-en-1-yl)methyl]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-(4-chlorophenyl)sulfonyl-N-[2-[3-[(4-methoxy-2-oxo-3-phenylcyclopent-3-en-1-yl)methyl]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-(4-chlorophenyl)sulfonyl-N-[2-[3-[(4-methoxy-2-oxo-3-phenylcyclopent-3-en-1-yl)methyl]phenyl]ethyl]carbamate is COC1=C(c2ccccc2)C(=O)C(Cc2cccc(CCN(C(=O)OC(C)(C)C)S(=O)(=O)c3ccc(Cl)cc3)c2)C1.
What is the InChIKey of tert-butyl N-(4-chlorophenyl)sulfonyl-N-[2-[3-[(4-methoxy-2-oxo-3-phenylcyclopent-3-en-1-yl)methyl]phenyl]ethyl]carbamate?
The InChIKey is FKAYCAIDQGIFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClNO6S/c1-32(2,3)40-31(36)34(41(37,38)27-15-13-26(33)14-16-27)18-17-22-9-8-10-23(19-22)20-25-21-28(39-4)29(30(25)35)24-11-6-5-7-12-24/h5-16,19,25H,17-18,20-21H2,1-4H3.
What are the key properties of tert-butyl N-(4-chlorophenyl)sulfonyl-N-[2-[3-[(4-methoxy-2-oxo-3-phenylcyclopent-3-en-1-yl)methyl]phenyl]ethyl]carbamate?
tert-butyl N-(4-chlorophenyl)sulfonyl-N-[2-[3-[(4-methoxy-2-oxo-3-phenylcyclopent-3-en-1-yl)methyl]phenyl]ethyl]carbamate has a molecular weight of 596.15 g/mol, XLogP of 6.70, 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)sulfonyl-N-[2-[3-[(4-methoxy-2-oxo-3-phenylcyclopent-3-en-1-yl)methyl]phenyl]ethyl]carbamate is sourced from PubChem (CID 71142367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).