2-methyl-N-[(1R)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]-1,3-dioxoisoindole-5-sulfonamide

C21H20N4O4S — CID 96534283

IUPAC2-methyl-N-[(1R)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]-1,3-dioxoisoindole-5-sulfonamide
SMILESCc1nccn1-c1ccc([C@@H](C)NS(=O)(=O)c2ccc3c(c2)C(=O)N(C)C3=O)cc1
InChIInChI=1S/C21H20N4O4S/c1-13(15-4-6-16(7-5-15)25-11-10-22-14(25)2)23-30(28,29)17-8-9-18-19(12-17)21(27)24(3)20(18)26/h4-13,23H,1-3H3/t13-/m1/s1
InChIKeyQQAUNSSWJJIMDP-CYBMUJFWSA-N
MW424.48 g/mol
LogP2.45
Rot. Bonds5

About 2-methyl-N-[(1R)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]-1,3-dioxoisoindole-5-sulfonamide

2-methyl-N-[(1R)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]-1,3-dioxoisoindole-5-sulfonamide (PubChem CID 96534283) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is 2-methyl-N-[(1R)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]-1,3-dioxoisoindole-5-sulfonamide.

Molecular Properties

Compound Name2-methyl-N-[(1R)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]-1,3-dioxoisoindole-5-sulfonamide
PubChem CID96534283
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC Name2-methyl-N-[(1R)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]-1,3-dioxoisoindole-5-sulfonamide
SMILESCc1nccn1-c1ccc([C@@H](C)NS(=O)(=O)c2ccc3c(c2)C(=O)N(C)C3=O)cc1
InChIInChI=1S/C21H20N4O4S/c1-13(15-4-6-16(7-5-15)25-11-10-22-14(25)2)23-30(28,29)17-8-9-18-19(12-17)21(27)24(3)20(18)26/h4-13,23H,1-3H3/t13-/m1/s1
InChIKeyQQAUNSSWJJIMDP-CYBMUJFWSA-N
XLogP2.45
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-methylimidazol-1-yl)phenyl]-4-propan-2-ylbenzenesulfonamide
CID 35764194
(2R)-3-methyl-2-[(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylamino]butanoic acid
CID 51702634
N-[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]-4-methylsulfonyl-2-nitroaniline
CID 96533856
N-(4-hydroxy-4-phenylbutan-2-yl)-2-methyl-1,3-dioxoisoindole-5-sulfonamide
CID 71852824
(2S)-2-[[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]amino]propanamide
CID 99717701
6-ethyl-2-methyl-N-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrimidin-4-amine
CID 133461751
N-(2-amino-1-cyclopropylethyl)-2-methyl-1,3-dioxoisoindole-5-sulfonamide;hydrochloride
CID 119986962
4-tert-butyl-N-[4-(2-methylimidazol-1-yl)phenyl]benzenesulfonamide
CID 35764196
2-[[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]amino]-5-nitropyridine-3-carboxamide
CID 95974455
3-acetamido-N-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]azetidine-1-carboxamide
CID 119034753
(1R)-1-[4-(2-methylimidazol-1-yl)phenyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]ethanamine
CID 97009303
1-methyl-2-oxo-N-(1-pyridin-4-ylethyl)-3H-indole-5-sulfonamide
CID 110724562

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1R)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]-1,3-dioxoisoindole-5-sulfonamide?
The IUPAC name of 2-methyl-N-[(1R)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]-1,3-dioxoisoindole-5-sulfonamide (CID 96534283) is 2-methyl-N-[(1R)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]-1,3-dioxoisoindole-5-sulfonamide.
What is the SMILES notation for 2-methyl-N-[(1R)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]-1,3-dioxoisoindole-5-sulfonamide?
The canonical SMILES for 2-methyl-N-[(1R)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]-1,3-dioxoisoindole-5-sulfonamide is Cc1nccn1-c1ccc([C@@H](C)NS(=O)(=O)c2ccc3c(c2)C(=O)N(C)C3=O)cc1.
What is the InChIKey of 2-methyl-N-[(1R)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]-1,3-dioxoisoindole-5-sulfonamide?
The InChIKey is QQAUNSSWJJIMDP-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-13(15-4-6-16(7-5-15)25-11-10-22-14(25)2)23-30(28,29)17-8-9-18-19(12-17)21(27)24(3)20(18)26/h4-13,23H,1-3H3/t13-/m1/s1.
What are the key properties of 2-methyl-N-[(1R)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]-1,3-dioxoisoindole-5-sulfonamide?
2-methyl-N-[(1R)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]-1,3-dioxoisoindole-5-sulfonamide has a molecular weight of 424.48 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1R)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]-1,3-dioxoisoindole-5-sulfonamide is sourced from PubChem (CID 96534283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).