N,N-dimethyl-3-[[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]carbamoyl]benzenesulfonamide

C21H25N3O7S — CID 2090646

IUPACN,N-dimethyl-3-[[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]carbamoyl]benzenesulfonamide
SMILESCOc1cc(/C=C/C(=O)NNC(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc(OC)c1OC
InChIInChI=1S/C21H25N3O7S/c1-24(2)32(27,28)16-8-6-7-15(13-16)21(26)23-22-19(25)10-9-14-11-17(29-3)20(31-5)18(12-14)30-4/h6-13H,1-5H3,(H,22,25)(H,23,26)/b10-9+
InChIKeyXMNJNZGCLLMBJK-MDZDMXLPSA-N
MW463.51 g/mol
LogP1.44
Rot. Bonds8

About N,N-dimethyl-3-[[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]carbamoyl]benzenesulfonamide

N,N-dimethyl-3-[[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]carbamoyl]benzenesulfonamide (PubChem CID 2090646) has the molecular formula C21H25N3O7S and a molecular weight of 463.51 g/mol. Its IUPAC name is N,N-dimethyl-3-[[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]carbamoyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]carbamoyl]benzenesulfonamide
PubChem CID2090646
Molecular FormulaC21H25N3O7S
Molecular Weight463.51 g/mol
Exact Mass463.14
IUPAC NameN,N-dimethyl-3-[[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]carbamoyl]benzenesulfonamide
SMILESCOc1cc(/C=C/C(=O)NNC(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc(OC)c1OC
InChIInChI=1S/C21H25N3O7S/c1-24(2)32(27,28)16-8-6-7-15(13-16)21(26)23-22-19(25)10-9-14-11-17(29-3)20(31-5)18(12-14)30-4/h6-13H,1-5H3,(H,22,25)(H,23,26)/b10-9+
InChIKeyXMNJNZGCLLMBJK-MDZDMXLPSA-N
XLogP1.44
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N,N-dimethyl-3-[[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]carbamoyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]carbamoyl]benzenesulfonamide?
The IUPAC name of N,N-dimethyl-3-[[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]carbamoyl]benzenesulfonamide (CID 2090646) is N,N-dimethyl-3-[[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]carbamoyl]benzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-3-[[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]carbamoyl]benzenesulfonamide?
The canonical SMILES for N,N-dimethyl-3-[[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]carbamoyl]benzenesulfonamide is COc1cc(/C=C/C(=O)NNC(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc(OC)c1OC.
What is the InChIKey of N,N-dimethyl-3-[[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]carbamoyl]benzenesulfonamide?
The InChIKey is XMNJNZGCLLMBJK-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H25N3O7S/c1-24(2)32(27,28)16-8-6-7-15(13-16)21(26)23-22-19(25)10-9-14-11-17(29-3)20(31-5)18(12-14)30-4/h6-13H,1-5H3,(H,22,25)(H,23,26)/b10-9+.
What are the key properties of N,N-dimethyl-3-[[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]carbamoyl]benzenesulfonamide?
N,N-dimethyl-3-[[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]carbamoyl]benzenesulfonamide has a molecular weight of 463.51 g/mol, XLogP of 1.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]carbamoyl]benzenesulfonamide is sourced from PubChem (CID 2090646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).