N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-methylsulfonylbenzenesulfonamide

C13H17N3O4S2 — CID 134002545

IUPACN-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-methylsulfonylbenzenesulfonamide
SMILESCN(Cc1cnn(C)c1)S(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H17N3O4S2/c1-15-9-11(8-14-15)10-16(2)22(19,20)13-6-4-12(5-7-13)21(3,17)18/h4-9H,10H2,1-3H3
InChIKeyWGMAMNPBTNBJAJ-UHFFFAOYSA-N
MW343.43 g/mol
LogP0.64
Rot. Bonds5

About N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-methylsulfonylbenzenesulfonamide

N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-methylsulfonylbenzenesulfonamide (PubChem CID 134002545) has the molecular formula C13H17N3O4S2 and a molecular weight of 343.43 g/mol. Its IUPAC name is N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-methylsulfonylbenzenesulfonamide
PubChem CID134002545
Molecular FormulaC13H17N3O4S2
Molecular Weight343.43 g/mol
Exact Mass343.07
IUPAC NameN-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-methylsulfonylbenzenesulfonamide
SMILESCN(Cc1cnn(C)c1)S(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H17N3O4S2/c1-15-9-11(8-14-15)10-16(2)22(19,20)13-6-4-12(5-7-13)21(3,17)18/h4-9H,10H2,1-3H3
InChIKeyWGMAMNPBTNBJAJ-UHFFFAOYSA-N
XLogP0.64
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-4-methylsulfonylbenzenesulfonamide
CID 47812984
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 39794988
4-cyclohexyl-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 39794981
4-bromo-3-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 103697227
N,4-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-3-nitrobenzenesulfonamide
CID 39794990
N-[(1-ethylpyrazol-4-yl)methyl]-N,1-dimethylpyrazole-4-sulfonamide
CID 29090600
N,3-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-4-propan-2-yloxybenzenesulfonamide
CID 39623415
2-bromo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 39794973
5-bromo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]thiophene-2-sulfonamide
CID 22771399
3-amino-5-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 63322968
3-amino-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyridine-2-sulfonamide
CID 103305507
4-chloro-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 39623413

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-methylsulfonylbenzenesulfonamide (CID 134002545) is N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-methylsulfonylbenzenesulfonamide is CN(Cc1cnn(C)c1)S(=O)(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-methylsulfonylbenzenesulfonamide?
The InChIKey is WGMAMNPBTNBJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S2/c1-15-9-11(8-14-15)10-16(2)22(19,20)13-6-4-12(5-7-13)21(3,17)18/h4-9H,10H2,1-3H3.
What are the key properties of N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-methylsulfonylbenzenesulfonamide?
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-methylsulfonylbenzenesulfonamide has a molecular weight of 343.43 g/mol, XLogP of 0.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 134002545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).