N,N-dimethyl-3-[[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]carbamoyl]benzenesulfonamide

C17H19N3O4S2 — CID 9427950

IUPACN,N-dimethyl-3-[[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]carbamoyl]benzenesulfonamide
SMILESCc1ccc(/C=C/C(=O)NNC(=O)c2cccc(S(=O)(=O)N(C)C)c2)s1
InChIInChI=1S/C17H19N3O4S2/c1-12-7-8-14(25-12)9-10-16(21)18-19-17(22)13-5-4-6-15(11-13)26(23,24)20(2)3/h4-11H,1-3H3,(H,18,21)(H,19,22)/b10-9+
InChIKeyAWHLQUYFXPTTBE-MDZDMXLPSA-N
MW393.49 g/mol
LogP1.78
Rot. Bonds5

About N,N-dimethyl-3-[[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]carbamoyl]benzenesulfonamide

N,N-dimethyl-3-[[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]carbamoyl]benzenesulfonamide (PubChem CID 9427950) has the molecular formula C17H19N3O4S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is N,N-dimethyl-3-[[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]carbamoyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]carbamoyl]benzenesulfonamide
PubChem CID9427950
Molecular FormulaC17H19N3O4S2
Molecular Weight393.49 g/mol
Exact Mass393.08
IUPAC NameN,N-dimethyl-3-[[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]carbamoyl]benzenesulfonamide
SMILESCc1ccc(/C=C/C(=O)NNC(=O)c2cccc(S(=O)(=O)N(C)C)c2)s1
InChIInChI=1S/C17H19N3O4S2/c1-12-7-8-14(25-12)9-10-16(21)18-19-17(22)13-5-4-6-15(11-13)26(23,24)20(2)3/h4-11H,1-3H3,(H,18,21)(H,19,22)/b10-9+
InChIKeyAWHLQUYFXPTTBE-MDZDMXLPSA-N
XLogP1.78
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-3-[[(5-methylthiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide
CID 17463497
(E)-N-[4-(dimethylsulfamoyl)phenyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 9428195
N'-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide
CID 9020933
3-[[(3-methoxybenzoyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 9473161
3-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 9473259
N,N-dimethyl-3-[[(6-methyl-1H-indole-2-carbonyl)amino]carbamoyl]benzenesulfonamide
CID 55560204
N,N-dimethyl-3-[[[4-(5-methylpyrazol-1-yl)benzoyl]amino]carbamoyl]benzenesulfonamide
CID 34029254
3-[[(2-hydroxy-5-methylbenzoyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 43016473
N,N-diethyl-3-[[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]carbamoyl]benzenesulfonamide
CID 24623463
1-tert-butyl-3-[[3-(dimethylsulfamoyl)benzoyl]amino]thiourea
CID 9425452
N,N-dimethyl-3-[(3-methylsulfanylpropanoylamino)carbamoyl]benzenesulfonamide
CID 24639201
3-(dimethylsulfamoyl)-N-(2-methylphenyl)benzamide
CID 2221549

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]carbamoyl]benzenesulfonamide?
The IUPAC name of N,N-dimethyl-3-[[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]carbamoyl]benzenesulfonamide (CID 9427950) is N,N-dimethyl-3-[[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]carbamoyl]benzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-3-[[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]carbamoyl]benzenesulfonamide?
The canonical SMILES for N,N-dimethyl-3-[[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]carbamoyl]benzenesulfonamide is Cc1ccc(/C=C/C(=O)NNC(=O)c2cccc(S(=O)(=O)N(C)C)c2)s1.
What is the InChIKey of N,N-dimethyl-3-[[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]carbamoyl]benzenesulfonamide?
The InChIKey is AWHLQUYFXPTTBE-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H19N3O4S2/c1-12-7-8-14(25-12)9-10-16(21)18-19-17(22)13-5-4-6-15(11-13)26(23,24)20(2)3/h4-11H,1-3H3,(H,18,21)(H,19,22)/b10-9+.
What are the key properties of N,N-dimethyl-3-[[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]carbamoyl]benzenesulfonamide?
N,N-dimethyl-3-[[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]carbamoyl]benzenesulfonamide has a molecular weight of 393.49 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]carbamoyl]benzenesulfonamide is sourced from PubChem (CID 9427950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).