4-[[[(E)-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide

C24H29N3O4S — CID 39412399

IUPAC4-[[[(E)-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide
SMILESCC(C)N(C)C(=O)c1ccc(CNC(=O)/C=C/c2ccc(S(=O)(=O)NC3CC3)cc2)cc1
InChIInChI=1S/C24H29N3O4S/c1-17(2)27(3)24(29)20-9-4-19(5-10-20)16-25-23(28)15-8-18-6-13-22(14-7-18)32(30,31)26-21-11-12-21/h4-10,13-15,17,21,26H,11-12,16H2,1-3H3,(H,25,28)/b15-8+
InChIKeyASRQULBYIRPMJJ-OVCLIPMQSA-N
MW455.58 g/mol
LogP2.94
Rot. Bonds9

About 4-[[[(E)-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide

4-[[[(E)-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide (PubChem CID 39412399) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is 4-[[[(E)-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[[[(E)-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide
PubChem CID39412399
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC Name4-[[[(E)-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide
SMILESCC(C)N(C)C(=O)c1ccc(CNC(=O)/C=C/c2ccc(S(=O)(=O)NC3CC3)cc2)cc1
InChIInChI=1S/C24H29N3O4S/c1-17(2)27(3)24(29)20-9-4-19(5-10-20)16-25-23(28)15-8-18-6-13-22(14-7-18)32(30,31)26-21-11-12-21/h4-10,13-15,17,21,26H,11-12,16H2,1-3H3,(H,25,28)/b15-8+
InChIKeyASRQULBYIRPMJJ-OVCLIPMQSA-N
XLogP2.94
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromo-4-methoxyphenyl)methyl]-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide
CID 76879785
(E)-N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-naphthalen-1-ylprop-2-enamide
CID 98910520
4-(cyclopropylsulfamoyl)-N-methyl-N-[(1R)-1-phenylethyl]benzamide
CID 26010203
3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]prop-2-enamide
CID 72688877
methyl 4-[(E)-3-[[4-(dimethylcarbamoyl)phenyl]methylamino]-3-oxoprop-1-enyl]benzoate
CID 134052075
(E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[[4-(dimethylamino)phenyl]methyl]-N-methylprop-2-enamide
CID 39288139
(E)-N-[(4-chlorophenyl)methyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide
CID 25296226
(E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[4-(furan-2-yl)butan-2-yl]prop-2-enamide
CID 55687353
4-(cyclopropylsulfamoyl)-N-[(4-ethylphenyl)methyl]-N-methylbenzamide
CID 18195060
(E)-N-[4-(cyclohexylsulfamoyl)phenyl]-3-(4-ethylphenyl)prop-2-enamide
CID 19164284
4-(cyclopropylsulfamoyl)-N-[(4-fluorophenyl)methyl]benzamide
CID 17496581
2-[[4-(cyclopropylsulfamoyl)benzoyl]-propan-2-ylamino]acetic acid
CID 119123974

Frequently Asked Questions

What is the IUPAC name of 4-[[[(E)-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide?
The IUPAC name of 4-[[[(E)-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide (CID 39412399) is 4-[[[(E)-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[[[(E)-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[[[(E)-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide is CC(C)N(C)C(=O)c1ccc(CNC(=O)/C=C/c2ccc(S(=O)(=O)NC3CC3)cc2)cc1.
What is the InChIKey of 4-[[[(E)-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide?
The InChIKey is ASRQULBYIRPMJJ-OVCLIPMQSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-17(2)27(3)24(29)20-9-4-19(5-10-20)16-25-23(28)15-8-18-6-13-22(14-7-18)32(30,31)26-21-11-12-21/h4-10,13-15,17,21,26H,11-12,16H2,1-3H3,(H,25,28)/b15-8+.
What are the key properties of 4-[[[(E)-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide?
4-[[[(E)-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide has a molecular weight of 455.58 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(E)-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 39412399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).