N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-4-methylsulfonylbenzenesulfonamide

C12H19NO5S2 — CID 115902733

IUPACN-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-4-methylsulfonylbenzenesulfonamide
SMILESCN(C(C)(C)CO)S(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H19NO5S2/c1-12(2,9-14)13(3)20(17,18)11-7-5-10(6-8-11)19(4,15)16/h5-8,14H,9H2,1-4H3
InChIKeyPEYLRZNGJMQCKV-UHFFFAOYSA-N
MW321.42 g/mol
LogP0.48
Rot. Bonds5

About N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-4-methylsulfonylbenzenesulfonamide

N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-4-methylsulfonylbenzenesulfonamide (PubChem CID 115902733) has the molecular formula C12H19NO5S2 and a molecular weight of 321.42 g/mol. Its IUPAC name is N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-4-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-4-methylsulfonylbenzenesulfonamide
PubChem CID115902733
Molecular FormulaC12H19NO5S2
Molecular Weight321.42 g/mol
Exact Mass321.07
IUPAC NameN-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-4-methylsulfonylbenzenesulfonamide
SMILESCN(C(C)(C)CO)S(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H19NO5S2/c1-12(2,9-14)13(3)20(17,18)11-7-5-10(6-8-11)19(4,15)16/h5-8,14H,9H2,1-4H3
InChIKeyPEYLRZNGJMQCKV-UHFFFAOYSA-N
XLogP0.48
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(E)-4-[bis(2-hydroxyethyl)amino]but-2-enyl]sulfonylbenzenesulfonamide
CID 139245097
2-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-5-methylsulfonylbenzenesulfonamide
CID 43501785
2-fluoro-N-(2-hydroxyethyl)-5-methylsulfonyl-N-propan-2-ylbenzenesulfonamide
CID 43574727
2-fluoro-N-(2-hydroxyethyl)-N-methyl-5-methylsulfonylbenzenesulfonamide
CID 54879634
N-ethyl-2-fluoro-N-(2-hydroxyethyl)-5-methylsulfonylbenzenesulfonamide
CID 60956685
2-fluoro-N-(2-hydroxyethyl)-5-methylsulfonyl-N-propylbenzenesulfonamide
CID 61045032
2-fluoro-N,N-bis(2-hydroxyethyl)-5-methylsulfonylbenzenesulfonamide
CID 61047219
2-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-5-methylsulfonylbenzenesulfonamide
CID 104551660
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-4-methylsulfonylbenzenesulfonamide
CID 107483499
2,4-difluoro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylbenzenesulfonamide
CID 113351305
2,5-difluoro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylbenzenesulfonamide
CID 113351321
4-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylbenzenesulfonamide
CID 115902673

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-4-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-4-methylsulfonylbenzenesulfonamide (CID 115902733) is N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-4-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-4-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-4-methylsulfonylbenzenesulfonamide is CN(C(C)(C)CO)S(=O)(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-4-methylsulfonylbenzenesulfonamide?
The InChIKey is PEYLRZNGJMQCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5S2/c1-12(2,9-14)13(3)20(17,18)11-7-5-10(6-8-11)19(4,15)16/h5-8,14H,9H2,1-4H3.
What are the key properties of N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-4-methylsulfonylbenzenesulfonamide?
N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-4-methylsulfonylbenzenesulfonamide has a molecular weight of 321.42 g/mol, XLogP of 0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-4-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 115902733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).