3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]prop-2-enamide

C18H21N3O3S2 — CID 72688877

IUPAC3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]prop-2-enamide
SMILESCCc1nc(CNC(=O)C=Cc2ccc(S(=O)(=O)NC3CC3)cc2)cs1
InChIInChI=1S/C18H21N3O3S2/c1-2-18-20-15(12-25-18)11-19-17(22)10-5-13-3-8-16(9-4-13)26(23,24)21-14-6-7-14/h3-5,8-10,12,14,21H,2,6-7,11H2,1H3,(H,19,22)
InChIKeyKGBNOMAUVCIJDF-UHFFFAOYSA-N
MW391.52 g/mol
LogP2.48
Rot. Bonds8

About 3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]prop-2-enamide

3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]prop-2-enamide (PubChem CID 72688877) has the molecular formula C18H21N3O3S2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]prop-2-enamide
PubChem CID72688877
Molecular FormulaC18H21N3O3S2
Molecular Weight391.52 g/mol
Exact Mass391.10
IUPAC Name3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]prop-2-enamide
SMILESCCc1nc(CNC(=O)C=Cc2ccc(S(=O)(=O)NC3CC3)cc2)cs1
InChIInChI=1S/C18H21N3O3S2/c1-2-18-20-15(12-25-18)11-19-17(22)10-5-13-3-8-16(9-4-13)26(23,24)21-14-6-7-14/h3-5,8-10,12,14,21H,2,6-7,11H2,1H3,(H,19,22)
InChIKeyKGBNOMAUVCIJDF-UHFFFAOYSA-N
XLogP2.48
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 52.48
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

4-[[[(E)-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide
CID 39412399
N-[(3-bromo-4-methoxyphenyl)methyl]-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide
CID 76879785
(E)-N-[4-(cyclohexylsulfamoyl)phenyl]-3-(4-ethylphenyl)prop-2-enamide
CID 19164284
(E)-N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-naphthalen-1-ylprop-2-enamide
CID 98910520
(E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-(9H-xanthen-9-yl)prop-2-enamide
CID 56547389
(2-ethyl-1,3-thiazol-4-yl)methyl (E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate
CID 24670798
N-[2-(4-chlorophenoxy)ethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide
CID 55687392
N-cyclopropyl-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenesulfonamide
CID 61283817
(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide
CID 38964102
(E)-3-(4-chlorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]prop-2-enamide
CID 47352836
(E)-3-(4-tert-butylphenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]prop-2-enamide
CID 108760236
(E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[4-(furan-2-yl)butan-2-yl]prop-2-enamide
CID 55687353

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]prop-2-enamide?
The IUPAC name of 3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]prop-2-enamide (CID 72688877) is 3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]prop-2-enamide.
What is the SMILES notation for 3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]prop-2-enamide?
The canonical SMILES for 3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]prop-2-enamide is CCc1nc(CNC(=O)C=Cc2ccc(S(=O)(=O)NC3CC3)cc2)cs1.
What is the InChIKey of 3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]prop-2-enamide?
The InChIKey is KGBNOMAUVCIJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S2/c1-2-18-20-15(12-25-18)11-19-17(22)10-5-13-3-8-16(9-4-13)26(23,24)21-14-6-7-14/h3-5,8-10,12,14,21H,2,6-7,11H2,1H3,(H,19,22).
What are the key properties of 3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]prop-2-enamide?
3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]prop-2-enamide has a molecular weight of 391.52 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]prop-2-enamide is sourced from PubChem (CID 72688877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).