4-(aminomethyl)-N-(2,6-dioxopiperidin-3-yl)-2-methylbenzenesulfonamide

C13H17N3O4S — CID 106997028

IUPAC4-(aminomethyl)-N-(2,6-dioxopiperidin-3-yl)-2-methylbenzenesulfonamide
SMILESCc1cc(CN)ccc1S(=O)(=O)NC1CCC(=O)NC1=O
InChIInChI=1S/C13H17N3O4S/c1-8-6-9(7-14)2-4-11(8)21(19,20)16-10-3-5-12(17)15-13(10)18/h2,4,6,10,16H,3,5,7,14H2,1H3,(H,15,17,18)
InChIKeyIIKOVLABXQOUKV-UHFFFAOYSA-N
MW311.36 g/mol
LogP-0.46
Rot. Bonds4

About 4-(aminomethyl)-N-(2,6-dioxopiperidin-3-yl)-2-methylbenzenesulfonamide

4-(aminomethyl)-N-(2,6-dioxopiperidin-3-yl)-2-methylbenzenesulfonamide (PubChem CID 106997028) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 4-(aminomethyl)-N-(2,6-dioxopiperidin-3-yl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-(2,6-dioxopiperidin-3-yl)-2-methylbenzenesulfonamide
PubChem CID106997028
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name4-(aminomethyl)-N-(2,6-dioxopiperidin-3-yl)-2-methylbenzenesulfonamide
SMILESCc1cc(CN)ccc1S(=O)(=O)NC1CCC(=O)NC1=O
InChIInChI=1S/C13H17N3O4S/c1-8-6-9(7-14)2-4-11(8)21(19,20)16-10-3-5-12(17)15-13(10)18/h2,4,6,10,16H,3,5,7,14H2,1H3,(H,15,17,18)
InChIKeyIIKOVLABXQOUKV-UHFFFAOYSA-N
XLogP-0.46
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-(2,6-dioxopiperidin-3-yl)-2-methylbenzenesulfonamide?
The IUPAC name of 4-(aminomethyl)-N-(2,6-dioxopiperidin-3-yl)-2-methylbenzenesulfonamide (CID 106997028) is 4-(aminomethyl)-N-(2,6-dioxopiperidin-3-yl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 4-(aminomethyl)-N-(2,6-dioxopiperidin-3-yl)-2-methylbenzenesulfonamide?
The canonical SMILES for 4-(aminomethyl)-N-(2,6-dioxopiperidin-3-yl)-2-methylbenzenesulfonamide is Cc1cc(CN)ccc1S(=O)(=O)NC1CCC(=O)NC1=O.
What is the InChIKey of 4-(aminomethyl)-N-(2,6-dioxopiperidin-3-yl)-2-methylbenzenesulfonamide?
The InChIKey is IIKOVLABXQOUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-8-6-9(7-14)2-4-11(8)21(19,20)16-10-3-5-12(17)15-13(10)18/h2,4,6,10,16H,3,5,7,14H2,1H3,(H,15,17,18).
What are the key properties of 4-(aminomethyl)-N-(2,6-dioxopiperidin-3-yl)-2-methylbenzenesulfonamide?
4-(aminomethyl)-N-(2,6-dioxopiperidin-3-yl)-2-methylbenzenesulfonamide has a molecular weight of 311.36 g/mol, XLogP of -0.46, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-(2,6-dioxopiperidin-3-yl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 106997028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).