methyl (Z)-2-cyano-3-[4-(dipropylsulfamoyl)anilino]prop-2-enoate

C17H23N3O4S — CID 19629024

IUPACmethyl (Z)-2-cyano-3-[4-(dipropylsulfamoyl)anilino]prop-2-enoate
SMILESCCCN(CCC)S(=O)(=O)c1ccc(N/C=C(/C#N)C(=O)OC)cc1
InChIInChI=1S/C17H23N3O4S/c1-4-10-20(11-5-2)25(22,23)16-8-6-15(7-9-16)19-13-14(12-18)17(21)24-3/h6-9,13,19H,4-5,10-11H2,1-3H3/b14-13-
InChIKeyVRVDMFNNUVNUNB-YPKPFQOOSA-N
MW365.46 g/mol
LogP2.49
Rot. Bonds9

About methyl (Z)-2-cyano-3-[4-(dipropylsulfamoyl)anilino]prop-2-enoate

methyl (Z)-2-cyano-3-[4-(dipropylsulfamoyl)anilino]prop-2-enoate (PubChem CID 19629024) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is methyl (Z)-2-cyano-3-[4-(dipropylsulfamoyl)anilino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-cyano-3-[4-(dipropylsulfamoyl)anilino]prop-2-enoate
PubChem CID19629024
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC Namemethyl (Z)-2-cyano-3-[4-(dipropylsulfamoyl)anilino]prop-2-enoate
SMILESCCCN(CCC)S(=O)(=O)c1ccc(N/C=C(/C#N)C(=O)OC)cc1
InChIInChI=1S/C17H23N3O4S/c1-4-10-20(11-5-2)25(22,23)16-8-6-15(7-9-16)19-13-14(12-18)17(21)24-3/h6-9,13,19H,4-5,10-11H2,1-3H3/b14-13-
InChIKeyVRVDMFNNUVNUNB-YPKPFQOOSA-N
XLogP2.49
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-2-cyano-3-[4-(diethylsulfamoyl)anilino]prop-2-enoate
CID 19629006
methyl (Z)-2-cyano-3-[4-[methyl(phenyl)sulfamoyl]anilino]prop-2-enoate
CID 19629016
methyl 2-cyano-3-(4-methylanilino)prop-2-enoate
CID 73370229
methyl (Z)-2-cyano-3-(4-methylanilino)prop-2-enoate
CID 19628992
ethyl (Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoate
CID 41386505
methyl (E)-2-cyano-3-[4-(ethylcarbamoyl)anilino]prop-2-enoate
CID 17234428
N,N'-bis[4-(dipropylsulfamoyl)phenyl]decanediamide
CID 17080128
methyl (E)-2-cyano-3-[4-(2-methylpropoxy)anilino]prop-2-enoate
CID 17138343
methyl (E)-2-cyano-3-[4-(2,3-dihydroindol-1-ylsulfonyl)anilino]prop-2-enoate
CID 17138304
ethyl (E)-3-(4-aminoanilino)-2-cyanoprop-2-enoate
CID 13010812
2,2,2-trichloroethyl N-[4-(dipropylsulfamoyl)phenyl]carbamate
CID 155678497
N-[4-[2-chloroethyl(propyl)sulfamoyl]phenyl]acetamide
CID 63397159

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-cyano-3-[4-(dipropylsulfamoyl)anilino]prop-2-enoate?
The IUPAC name of methyl (Z)-2-cyano-3-[4-(dipropylsulfamoyl)anilino]prop-2-enoate (CID 19629024) is methyl (Z)-2-cyano-3-[4-(dipropylsulfamoyl)anilino]prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-cyano-3-[4-(dipropylsulfamoyl)anilino]prop-2-enoate?
The canonical SMILES for methyl (Z)-2-cyano-3-[4-(dipropylsulfamoyl)anilino]prop-2-enoate is CCCN(CCC)S(=O)(=O)c1ccc(N/C=C(/C#N)C(=O)OC)cc1.
What is the InChIKey of methyl (Z)-2-cyano-3-[4-(dipropylsulfamoyl)anilino]prop-2-enoate?
The InChIKey is VRVDMFNNUVNUNB-YPKPFQOOSA-N. The full InChI is InChI=1S/C17H23N3O4S/c1-4-10-20(11-5-2)25(22,23)16-8-6-15(7-9-16)19-13-14(12-18)17(21)24-3/h6-9,13,19H,4-5,10-11H2,1-3H3/b14-13-.
What are the key properties of methyl (Z)-2-cyano-3-[4-(dipropylsulfamoyl)anilino]prop-2-enoate?
methyl (Z)-2-cyano-3-[4-(dipropylsulfamoyl)anilino]prop-2-enoate has a molecular weight of 365.46 g/mol, XLogP of 2.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-cyano-3-[4-(dipropylsulfamoyl)anilino]prop-2-enoate is sourced from PubChem (CID 19629024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).