4-[[2-[(4-methoxyphenyl)sulfonyl-prop-2-enylamino]acetyl]amino]-N,N-dimethylbenzamide

C21H25N3O5S — CID 55503201

IUPAC4-[[2-[(4-methoxyphenyl)sulfonyl-prop-2-enylamino]acetyl]amino]-N,N-dimethylbenzamide
SMILESC=CCN(CC(=O)Nc1ccc(C(=O)N(C)C)cc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C21H25N3O5S/c1-5-14-24(30(27,28)19-12-10-18(29-4)11-13-19)15-20(25)22-17-8-6-16(7-9-17)21(26)23(2)3/h5-13H,1,14-15H2,2-4H3,(H,22,25)
InChIKeyMVRVHYVCMVDTIB-UHFFFAOYSA-N
MW431.51 g/mol
LogP2.21
Rot. Bonds9

About 4-[[2-[(4-methoxyphenyl)sulfonyl-prop-2-enylamino]acetyl]amino]-N,N-dimethylbenzamide

4-[[2-[(4-methoxyphenyl)sulfonyl-prop-2-enylamino]acetyl]amino]-N,N-dimethylbenzamide (PubChem CID 55503201) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is 4-[[2-[(4-methoxyphenyl)sulfonyl-prop-2-enylamino]acetyl]amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[2-[(4-methoxyphenyl)sulfonyl-prop-2-enylamino]acetyl]amino]-N,N-dimethylbenzamide
PubChem CID55503201
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Name4-[[2-[(4-methoxyphenyl)sulfonyl-prop-2-enylamino]acetyl]amino]-N,N-dimethylbenzamide
SMILESC=CCN(CC(=O)Nc1ccc(C(=O)N(C)C)cc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C21H25N3O5S/c1-5-14-24(30(27,28)19-12-10-18(29-4)11-13-19)15-20(25)22-17-8-6-16(7-9-17)21(26)23(2)3/h5-13H,1,14-15H2,2-4H3,(H,22,25)
InChIKeyMVRVHYVCMVDTIB-UHFFFAOYSA-N
XLogP2.21
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-ethoxyphenyl)-2-[(4-methoxyphenyl)sulfonyl-prop-2-enylamino]acetamide
CID 32510592
2-[(4-methoxyphenyl)sulfonyl-prop-2-enylamino]-N-(3-methylphenyl)acetamide
CID 32510384
2-[(4-methoxyphenyl)sulfonyl-prop-2-enylamino]-N-(2-methylpropyl)acetamide
CID 32510686
4-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N,N-dimethylbenzamide
CID 24607001
2-[(4-acetylphenyl)sulfonyl-prop-2-enylamino]-N-(4-bromophenyl)acetamide
CID 17433895
N-(2-chlorophenyl)-2-[(4-methoxyphenyl)sulfonyl-prop-2-enylamino]acetamide
CID 55327618
2-[(4-acetylphenyl)sulfonyl-prop-2-enylamino]-N-phenylacetamide
CID 17443852
N-benzyl-2-[(4-methoxyphenyl)sulfonyl-prop-2-enylamino]acetamide
CID 17418244
(E)-N-[4-[bis(prop-2-enyl)sulfamoyl]phenyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 1226881
N-(4-acetamidophenyl)-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide
CID 1316906
N-(3,4-dimethoxyphenyl)-2-[(3,4-dimethylphenyl)sulfonyl-prop-2-enylamino]acetamide
CID 4788074
2-[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-(4-methoxyphenyl)acetamide
CID 126012291

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-methoxyphenyl)sulfonyl-prop-2-enylamino]acetyl]amino]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[2-[(4-methoxyphenyl)sulfonyl-prop-2-enylamino]acetyl]amino]-N,N-dimethylbenzamide (CID 55503201) is 4-[[2-[(4-methoxyphenyl)sulfonyl-prop-2-enylamino]acetyl]amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[2-[(4-methoxyphenyl)sulfonyl-prop-2-enylamino]acetyl]amino]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[2-[(4-methoxyphenyl)sulfonyl-prop-2-enylamino]acetyl]amino]-N,N-dimethylbenzamide is C=CCN(CC(=O)Nc1ccc(C(=O)N(C)C)cc1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of 4-[[2-[(4-methoxyphenyl)sulfonyl-prop-2-enylamino]acetyl]amino]-N,N-dimethylbenzamide?
The InChIKey is MVRVHYVCMVDTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-5-14-24(30(27,28)19-12-10-18(29-4)11-13-19)15-20(25)22-17-8-6-16(7-9-17)21(26)23(2)3/h5-13H,1,14-15H2,2-4H3,(H,22,25).
What are the key properties of 4-[[2-[(4-methoxyphenyl)sulfonyl-prop-2-enylamino]acetyl]amino]-N,N-dimethylbenzamide?
4-[[2-[(4-methoxyphenyl)sulfonyl-prop-2-enylamino]acetyl]amino]-N,N-dimethylbenzamide has a molecular weight of 431.51 g/mol, XLogP of 2.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-methoxyphenyl)sulfonyl-prop-2-enylamino]acetyl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 55503201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).