4-methoxy-N-methyl-N-[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]benzenesulfonamide

C22H26N2O4S — CID 2497674

IUPAC4-methoxy-N-methyl-N-[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)CC(=O)/C=C2/N(C)c3ccccc3C2(C)C)cc1
InChIInChI=1S/C22H26N2O4S/c1-22(2)19-8-6-7-9-20(19)24(4)21(22)14-16(25)15-23(3)29(26,27)18-12-10-17(28-5)11-13-18/h6-14H,15H2,1-5H3/b21-14+
InChIKeyBMJXICPURDNNOO-KGENOOAVSA-N
MW414.53 g/mol
LogP3.20
Rot. Bonds6

About 4-methoxy-N-methyl-N-[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]benzenesulfonamide

4-methoxy-N-methyl-N-[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]benzenesulfonamide (PubChem CID 2497674) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is 4-methoxy-N-methyl-N-[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-methyl-N-[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]benzenesulfonamide
PubChem CID2497674
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name4-methoxy-N-methyl-N-[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)CC(=O)/C=C2/N(C)c3ccccc3C2(C)C)cc1
InChIInChI=1S/C22H26N2O4S/c1-22(2)19-8-6-7-9-20(19)24(4)21(22)14-16(25)15-23(3)29(26,27)18-12-10-17(28-5)11-13-18/h6-14H,15H2,1-5H3/b21-14+
InChIKeyBMJXICPURDNNOO-KGENOOAVSA-N
XLogP3.20
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 3292731
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(4-methoxyphenyl)prop-2-enoate
CID 3359940
1-(2-methoxyphenoxy)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 5162027
ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate
CID 3275142
(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butanamide
CID 2330522
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2,4,5-trimethoxybenzoate
CID 2437996
(4-methoxyphenyl)methyl-[(1,3,3-trimethylindol-2-ylidene)methyl]diazene;oxalic acid
CID 154735098
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(4-methylphenoxy)propanoate
CID 7840499
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] benzoate
CID 2355569
(3Z)-1-(2-methylpyridin-1-ium-1-yl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one chloride
CID 15945178
2-chloro-N-(4-methoxyphenyl)-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)acetyl]benzenesulfonamide
CID 2318749
N-(3,5-dimethoxyphenyl)-2-[methyl-(1,3,3-trimethyl-2-oxoindol-5-yl)sulfonylamino]acetamide
CID 22518675

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-methyl-N-[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-N-methyl-N-[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]benzenesulfonamide (CID 2497674) is 4-methoxy-N-methyl-N-[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-methyl-N-[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-methyl-N-[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]benzenesulfonamide is COc1ccc(S(=O)(=O)N(C)CC(=O)/C=C2/N(C)c3ccccc3C2(C)C)cc1.
What is the InChIKey of 4-methoxy-N-methyl-N-[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]benzenesulfonamide?
The InChIKey is BMJXICPURDNNOO-KGENOOAVSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-22(2)19-8-6-7-9-20(19)24(4)21(22)14-16(25)15-23(3)29(26,27)18-12-10-17(28-5)11-13-18/h6-14H,15H2,1-5H3/b21-14+.
What are the key properties of 4-methoxy-N-methyl-N-[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]benzenesulfonamide?
4-methoxy-N-methyl-N-[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]benzenesulfonamide has a molecular weight of 414.53 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-methyl-N-[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]benzenesulfonamide is sourced from PubChem (CID 2497674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).