2-methyl-N-[4-[[(2-methyl-1,3-dioxoisoindol-5-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide

C20H29N3O4S — CID 70939068

IUPAC2-methyl-N-[4-[[(2-methyl-1,3-dioxoisoindol-5-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide
SMILESCN1C(=O)c2ccc(NCC3CCC(NS(=O)(=O)C(C)(C)C)CC3)cc2C1=O
InChIInChI=1S/C20H29N3O4S/c1-20(2,3)28(26,27)22-14-7-5-13(6-8-14)12-21-15-9-10-16-17(11-15)19(25)23(4)18(16)24/h9-11,13-14,21-22H,5-8,12H2,1-4H3
InChIKeyIEHRXRBBWJYKGH-UHFFFAOYSA-N
MW407.54 g/mol
LogP2.60
Rot. Bonds5

About 2-methyl-N-[4-[[(2-methyl-1,3-dioxoisoindol-5-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide

2-methyl-N-[4-[[(2-methyl-1,3-dioxoisoindol-5-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide (PubChem CID 70939068) has the molecular formula C20H29N3O4S and a molecular weight of 407.54 g/mol. Its IUPAC name is 2-methyl-N-[4-[[(2-methyl-1,3-dioxoisoindol-5-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide.

Molecular Properties

Compound Name2-methyl-N-[4-[[(2-methyl-1,3-dioxoisoindol-5-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide
PubChem CID70939068
Molecular FormulaC20H29N3O4S
Molecular Weight407.54 g/mol
Exact Mass407.19
IUPAC Name2-methyl-N-[4-[[(2-methyl-1,3-dioxoisoindol-5-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide
SMILESCN1C(=O)c2ccc(NCC3CCC(NS(=O)(=O)C(C)(C)C)CC3)cc2C1=O
InChIInChI=1S/C20H29N3O4S/c1-20(2,3)28(26,27)22-14-7-5-13(6-8-14)12-21-15-9-10-16-17(11-15)19(25)23(4)18(16)24/h9-11,13-14,21-22H,5-8,12H2,1-4H3
InChIKeyIEHRXRBBWJYKGH-UHFFFAOYSA-N
XLogP2.60
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 52.60
H-Bond Donors ≤ 52
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 2-methyl-N-[4-[[(2-methyl-1,3-dioxoisoindol-5-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide?
The IUPAC name of 2-methyl-N-[4-[[(2-methyl-1,3-dioxoisoindol-5-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide (CID 70939068) is 2-methyl-N-[4-[[(2-methyl-1,3-dioxoisoindol-5-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide.
What is the SMILES notation for 2-methyl-N-[4-[[(2-methyl-1,3-dioxoisoindol-5-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide?
The canonical SMILES for 2-methyl-N-[4-[[(2-methyl-1,3-dioxoisoindol-5-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide is CN1C(=O)c2ccc(NCC3CCC(NS(=O)(=O)C(C)(C)C)CC3)cc2C1=O.
What is the InChIKey of 2-methyl-N-[4-[[(2-methyl-1,3-dioxoisoindol-5-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide?
The InChIKey is IEHRXRBBWJYKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4S/c1-20(2,3)28(26,27)22-14-7-5-13(6-8-14)12-21-15-9-10-16-17(11-15)19(25)23(4)18(16)24/h9-11,13-14,21-22H,5-8,12H2,1-4H3.
What are the key properties of 2-methyl-N-[4-[[(2-methyl-1,3-dioxoisoindol-5-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide?
2-methyl-N-[4-[[(2-methyl-1,3-dioxoisoindol-5-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide has a molecular weight of 407.54 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[[(2-methyl-1,3-dioxoisoindol-5-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide is sourced from PubChem (CID 70939068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).