N-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide

C16H17N5O6S — CID 122252851

IUPACN-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide
SMILESCOc1nc(CNS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)nc(OC)n1
InChIInChI=1S/C16H17N5O6S/c1-26-15-18-12(19-16(20-15)27-2)9-17-28(24,25)11-5-3-10(4-6-11)21-13(22)7-8-14(21)23/h3-6,17H,7-9H2,1-2H3
InChIKeyMBXWTFSSYCPWGI-UHFFFAOYSA-N
MW407.41 g/mol
LogP0.02
Rot. Bonds7

About N-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide

N-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide (PubChem CID 122252851) has the molecular formula C16H17N5O6S and a molecular weight of 407.41 g/mol. Its IUPAC name is N-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide
PubChem CID122252851
Molecular FormulaC16H17N5O6S
Molecular Weight407.41 g/mol
Exact Mass407.09
IUPAC NameN-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide
SMILESCOc1nc(CNS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)nc(OC)n1
InChIInChI=1S/C16H17N5O6S/c1-26-15-18-12(19-16(20-15)27-2)9-17-28(24,25)11-5-3-10(4-6-11)21-13(22)7-8-14(21)23/h3-6,17H,7-9H2,1-2H3
InChIKeyMBXWTFSSYCPWGI-UHFFFAOYSA-N
XLogP0.02
TPSA140.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-(2,5-dioxopyrrolidin-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide
CID 100540260
4-(2,5-dioxopyrrolidin-1-yl)-N-[(2-methoxy-4-pyridinyl)methyl]benzenesulfonamide
CID 146022846
N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide
CID 122354462
N-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 122252837
N-[[4-(dimethylamino)phenyl]methyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide
CID 100541305
4-(2,5-dioxopyrrolidin-1-yl)-N-[2-(2-methoxyphenyl)ethyl]benzenesulfonamide
CID 22695567
N-tert-butyl-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide
CID 873017
N-[(2-chlorophenyl)methyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide
CID 22695558
N-[(5-cyclopropyl-3-pyridinyl)methyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide
CID 122246941
3-acetyl-N-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]benzenesulfonamide
CID 122252827
N-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]methanesulfonamide
CID 122252753
3,4-dimethoxy-N-[(4-methoxy-6-piperidin-1-yl-1,3,5-triazin-2-yl)methyl]benzenesulfonamide
CID 122253471

Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide?
The IUPAC name of N-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide (CID 122252851) is N-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide.
What is the SMILES notation for N-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide?
The canonical SMILES for N-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide is COc1nc(CNS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)nc(OC)n1.
What is the InChIKey of N-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide?
The InChIKey is MBXWTFSSYCPWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O6S/c1-26-15-18-12(19-16(20-15)27-2)9-17-28(24,25)11-5-3-10(4-6-11)21-13(22)7-8-14(21)23/h3-6,17H,7-9H2,1-2H3.
What are the key properties of N-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide?
N-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide has a molecular weight of 407.41 g/mol, XLogP of 0.02, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide is sourced from PubChem (CID 122252851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).