2-methyl-5-(3-methyl-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide

C21H27N3O4S — CID 94081412

IUPAC2-methyl-5-(3-methyl-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
SMILESCc1ccc(-c2nn(C)c(=O)c3c2CCCC3)cc1S(=O)(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C21H27N3O4S/c1-14-9-10-15(12-19(14)29(26,27)22-13-16-6-5-11-28-16)20-17-7-3-4-8-18(17)21(25)24(2)23-20/h9-10,12,16,22H,3-8,11,13H2,1-2H3/t16-/m0/s1
InChIKeyOGZLIXWFQADVAF-INIZCTEOSA-N
MW417.53 g/mol
LogP2.09
Rot. Bonds5

About 2-methyl-5-(3-methyl-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide

2-methyl-5-(3-methyl-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide (PubChem CID 94081412) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-methyl-5-(3-methyl-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-5-(3-methyl-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
PubChem CID94081412
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name2-methyl-5-(3-methyl-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
SMILESCc1ccc(-c2nn(C)c(=O)c3c2CCCC3)cc1S(=O)(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C21H27N3O4S/c1-14-9-10-15(12-19(14)29(26,27)22-13-16-6-5-11-28-16)20-17-7-3-4-8-18(17)21(25)24(2)23-20/h9-10,12,16,22H,3-8,11,13H2,1-2H3/t16-/m0/s1
InChIKeyOGZLIXWFQADVAF-INIZCTEOSA-N
XLogP2.09
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-N-[[(2R)-oxolan-2-yl]methyl]-5-(3-propyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)benzenesulfonamide
CID 41074915
2-methyl-5-[4-(naphthalen-1-ylamino)phthalazin-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1388150
2,3,4,5-tetramethyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 51681797
2-methoxy-4-(1,2-oxazol-5-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 95075806
2,4-dimethoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 19682484
3-amino-1-methyl-N-(oxan-2-ylmethyl)pyrazole-4-sulfonamide
CID 55014323
2-methyl-5-(1,2-oxazol-5-yl)-N-(oxolan-2-ylmethyl)thiophene-3-sulfonamide
CID 53079495
2-chloro-N-(oxolan-2-ylmethyl)pyridine-3-sulfonamide
CID 43456566
4-amino-2-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 55014134
2-methyl-N-[(5-methylfuran-2-yl)methyl]-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide
CID 23611938
1-(4-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]methanesulfonamide
CID 30842118
2,4,5-trichloro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 2897340

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(3-methyl-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 2-methyl-5-(3-methyl-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide (CID 94081412) is 2-methyl-5-(3-methyl-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 2-methyl-5-(3-methyl-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 2-methyl-5-(3-methyl-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide is Cc1ccc(-c2nn(C)c(=O)c3c2CCCC3)cc1S(=O)(=O)NC[C@@H]1CCCO1.
What is the InChIKey of 2-methyl-5-(3-methyl-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide?
The InChIKey is OGZLIXWFQADVAF-INIZCTEOSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-14-9-10-15(12-19(14)29(26,27)22-13-16-6-5-11-28-16)20-17-7-3-4-8-18(17)21(25)24(2)23-20/h9-10,12,16,22H,3-8,11,13H2,1-2H3/t16-/m0/s1.
What are the key properties of 2-methyl-5-(3-methyl-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide?
2-methyl-5-(3-methyl-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide has a molecular weight of 417.53 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(3-methyl-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 94081412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).