2-methyl-3-(2-propan-2-yloxyethylsulfonylamino)benzenesulfonamide

C12H20N2O5S2 — CID 79593105

IUPAC2-methyl-3-(2-propan-2-yloxyethylsulfonylamino)benzenesulfonamide
SMILESCc1c(NS(=O)(=O)CCOC(C)C)cccc1S(N)(=O)=O
InChIInChI=1S/C12H20N2O5S2/c1-9(2)19-7-8-20(15,16)14-11-5-4-6-12(10(11)3)21(13,17)18/h4-6,9,14H,7-8H2,1-3H3,(H2,13,17,18)
InChIKeyXXHSMTCBKJASRM-UHFFFAOYSA-N
MW336.44 g/mol
LogP0.81
Rot. Bonds7

About 2-methyl-3-(2-propan-2-yloxyethylsulfonylamino)benzenesulfonamide

2-methyl-3-(2-propan-2-yloxyethylsulfonylamino)benzenesulfonamide (PubChem CID 79593105) has the molecular formula C12H20N2O5S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-methyl-3-(2-propan-2-yloxyethylsulfonylamino)benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-3-(2-propan-2-yloxyethylsulfonylamino)benzenesulfonamide
PubChem CID79593105
Molecular FormulaC12H20N2O5S2
Molecular Weight336.44 g/mol
Exact Mass336.08
IUPAC Name2-methyl-3-(2-propan-2-yloxyethylsulfonylamino)benzenesulfonamide
SMILESCc1c(NS(=O)(=O)CCOC(C)C)cccc1S(N)(=O)=O
InChIInChI=1S/C12H20N2O5S2/c1-9(2)19-7-8-20(15,16)14-11-5-4-6-12(10(11)3)21(13,17)18/h4-6,9,14H,7-8H2,1-3H3,(H2,13,17,18)
InChIKeyXXHSMTCBKJASRM-UHFFFAOYSA-N
XLogP0.81
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-hydroxy-2-methylphenyl)-2-propan-2-yloxyethanesulfonamide
CID 79594475
N-(2-hydroxy-3-methylphenyl)-2-propan-2-yloxyethanesulfonamide
CID 79594821
N-(3-bromo-2-hydroxyphenyl)-2-propan-2-yloxyethanesulfonamide
CID 81495801
2-methyl-4-(2-propan-2-yloxyethylsulfonylamino)benzenesulfonamide
CID 79592852
2-(3-methylbutylsulfonylamino)benzenesulfonamide
CID 63821952
3-(2-methoxyethylsulfamoylamino)-2-methylbenzenesulfonamide
CID 114816608
N-[2-(ethylaminomethyl)phenyl]-2-propan-2-yloxyethanesulfonamide
CID 79594398
2-fluoro-N'-hydroxy-6-(2-propan-2-yloxyethylsulfonylamino)benzenecarboximidamide
CID 79593088
N-(2-amino-5-fluorophenyl)-2-propan-2-yloxyethanesulfonamide
CID 79594056
N-(4-amino-2-chlorophenyl)-2-propan-2-yloxyethanesulfonamide
CID 79593923
2-ethoxy-N-(3-hydroxy-2-methylphenyl)ethanesulfonamide
CID 64792935
N-(2-amino-4-hydroxyphenyl)-2-propan-2-yloxyethanesulfonamide
CID 107697822

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-propan-2-yloxyethylsulfonylamino)benzenesulfonamide?
The IUPAC name of 2-methyl-3-(2-propan-2-yloxyethylsulfonylamino)benzenesulfonamide (CID 79593105) is 2-methyl-3-(2-propan-2-yloxyethylsulfonylamino)benzenesulfonamide.
What is the SMILES notation for 2-methyl-3-(2-propan-2-yloxyethylsulfonylamino)benzenesulfonamide?
The canonical SMILES for 2-methyl-3-(2-propan-2-yloxyethylsulfonylamino)benzenesulfonamide is Cc1c(NS(=O)(=O)CCOC(C)C)cccc1S(N)(=O)=O.
What is the InChIKey of 2-methyl-3-(2-propan-2-yloxyethylsulfonylamino)benzenesulfonamide?
The InChIKey is XXHSMTCBKJASRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5S2/c1-9(2)19-7-8-20(15,16)14-11-5-4-6-12(10(11)3)21(13,17)18/h4-6,9,14H,7-8H2,1-3H3,(H2,13,17,18).
What are the key properties of 2-methyl-3-(2-propan-2-yloxyethylsulfonylamino)benzenesulfonamide?
2-methyl-3-(2-propan-2-yloxyethylsulfonylamino)benzenesulfonamide has a molecular weight of 336.44 g/mol, XLogP of 0.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-propan-2-yloxyethylsulfonylamino)benzenesulfonamide is sourced from PubChem (CID 79593105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).