tert-butyl (E)-3-[5-[(4-chlorophenyl)sulfonylamino]-2-hydroxycyclohexen-1-yl]prop-2-enoate

C19H24ClNO5S — CID 54683167

IUPACtert-butyl (E)-3-[5-[(4-chlorophenyl)sulfonylamino]-2-hydroxycyclohexen-1-yl]prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/C1=C(O)CCC(NS(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H24ClNO5S/c1-19(2,3)26-18(23)11-4-13-12-15(7-10-17(13)22)21-27(24,25)16-8-5-14(20)6-9-16/h4-6,8-9,11,15,21-22H,7,10,12H2,1-3H3/b11-4+
InChIKeyQFZCYRBMAUYOCQ-NYYWCZLTSA-N
MW413.92 g/mol
LogP3.88
Rot. Bonds5

About tert-butyl (E)-3-[5-[(4-chlorophenyl)sulfonylamino]-2-hydroxycyclohexen-1-yl]prop-2-enoate

tert-butyl (E)-3-[5-[(4-chlorophenyl)sulfonylamino]-2-hydroxycyclohexen-1-yl]prop-2-enoate (PubChem CID 54683167) has the molecular formula C19H24ClNO5S and a molecular weight of 413.92 g/mol. Its IUPAC name is tert-butyl (E)-3-[5-[(4-chlorophenyl)sulfonylamino]-2-hydroxycyclohexen-1-yl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[5-[(4-chlorophenyl)sulfonylamino]-2-hydroxycyclohexen-1-yl]prop-2-enoate
PubChem CID54683167
Molecular FormulaC19H24ClNO5S
Molecular Weight413.92 g/mol
Exact Mass413.11
IUPAC Nametert-butyl (E)-3-[5-[(4-chlorophenyl)sulfonylamino]-2-hydroxycyclohexen-1-yl]prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/C1=C(O)CCC(NS(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H24ClNO5S/c1-19(2,3)26-18(23)11-4-13-12-15(7-10-17(13)22)21-27(24,25)16-8-5-14(20)6-9-16/h4-6,8-9,11,15,21-22H,7,10,12H2,1-3H3/b11-4+
InChIKeyQFZCYRBMAUYOCQ-NYYWCZLTSA-N
XLogP3.88
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.92
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(4-chlorophenyl)sulfonylamino]cyclohexane-1-carboxylate
CID 115617309
(Z)-6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]hex-5-enoic acid
CID 15670384
4-chloro-N-(7-ethenyl-1,2,3,4-tetrahydronaphthalen-2-yl)benzenesulfonamide
CID 173275861
tert-butyl 4-[(4-aminophenyl)sulfonylamino]piperidine-1-carboxylate
CID 53256090
ethyl (E)-3-[(2S,4R)-1-(4-chlorophenyl)sulfonyl-4-[(4-chlorophenyl)sulfonylamino]pyrrolidin-2-yl]prop-2-enoate
CID 67863392
N-(azetidin-3-yl)-4-chlorobenzenesulfonamide
CID 66187951
4-chloro-N-(1-pentanoylpiperidin-4-yl)benzenesulfonamide
CID 108566133
tert-butyl 4-[(4-methoxycarbonylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 53256088
4-chloro-N-[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]benzenesulfonamide
CID 11859488
tert-butyl N-[4-[(4-chlorophenyl)sulfonylamino]but-2-enyl]carbamate
CID 91941577
N-[2-(4-chlorophenoxy)ethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide
CID 55687392
3-[7-[(4-chlorophenyl)sulfonylamino]-4-(3-methoxy-3-oxopropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]propanoic acid
CID 18614869

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[5-[(4-chlorophenyl)sulfonylamino]-2-hydroxycyclohexen-1-yl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[5-[(4-chlorophenyl)sulfonylamino]-2-hydroxycyclohexen-1-yl]prop-2-enoate (CID 54683167) is tert-butyl (E)-3-[5-[(4-chlorophenyl)sulfonylamino]-2-hydroxycyclohexen-1-yl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[5-[(4-chlorophenyl)sulfonylamino]-2-hydroxycyclohexen-1-yl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[5-[(4-chlorophenyl)sulfonylamino]-2-hydroxycyclohexen-1-yl]prop-2-enoate is CC(C)(C)OC(=O)/C=C/C1=C(O)CCC(NS(=O)(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of tert-butyl (E)-3-[5-[(4-chlorophenyl)sulfonylamino]-2-hydroxycyclohexen-1-yl]prop-2-enoate?
The InChIKey is QFZCYRBMAUYOCQ-NYYWCZLTSA-N. The full InChI is InChI=1S/C19H24ClNO5S/c1-19(2,3)26-18(23)11-4-13-12-15(7-10-17(13)22)21-27(24,25)16-8-5-14(20)6-9-16/h4-6,8-9,11,15,21-22H,7,10,12H2,1-3H3/b11-4+.
What are the key properties of tert-butyl (E)-3-[5-[(4-chlorophenyl)sulfonylamino]-2-hydroxycyclohexen-1-yl]prop-2-enoate?
tert-butyl (E)-3-[5-[(4-chlorophenyl)sulfonylamino]-2-hydroxycyclohexen-1-yl]prop-2-enoate has a molecular weight of 413.92 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[5-[(4-chlorophenyl)sulfonylamino]-2-hydroxycyclohexen-1-yl]prop-2-enoate is sourced from PubChem (CID 54683167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).