N-(5-amino-2-methylphenyl)-1-methylsulfonylmethanesulfonamide

C9H14N2O4S2 — CID 82839900

IUPACN-(5-amino-2-methylphenyl)-1-methylsulfonylmethanesulfonamide
SMILESCc1ccc(N)cc1NS(=O)(=O)CS(C)(=O)=O
InChIInChI=1S/C9H14N2O4S2/c1-7-3-4-8(10)5-9(7)11-17(14,15)6-16(2,12)13/h3-5,11H,6,10H2,1-2H3
InChIKeyFFHHBDLAVYNNMI-UHFFFAOYSA-N
MW278.36 g/mol
LogP0.32
Rot. Bonds4

About N-(5-amino-2-methylphenyl)-1-methylsulfonylmethanesulfonamide

N-(5-amino-2-methylphenyl)-1-methylsulfonylmethanesulfonamide (PubChem CID 82839900) has the molecular formula C9H14N2O4S2 and a molecular weight of 278.36 g/mol. Its IUPAC name is N-(5-amino-2-methylphenyl)-1-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-(5-amino-2-methylphenyl)-1-methylsulfonylmethanesulfonamide
PubChem CID82839900
Molecular FormulaC9H14N2O4S2
Molecular Weight278.36 g/mol
Exact Mass278.04
IUPAC NameN-(5-amino-2-methylphenyl)-1-methylsulfonylmethanesulfonamide
SMILESCc1ccc(N)cc1NS(=O)(=O)CS(C)(=O)=O
InChIInChI=1S/C9H14N2O4S2/c1-7-3-4-8(10)5-9(7)11-17(14,15)6-16(2,12)13/h3-5,11H,6,10H2,1-2H3
InChIKeyFFHHBDLAVYNNMI-UHFFFAOYSA-N
XLogP0.32
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(5-cyano-2-methylphenyl)-1-methylsulfonylmethanesulfonamide
CID 82842924
N-(5-amino-2-methylphenyl)-2-cyclopropylethanesulfonamide
CID 112746873
N-(5-amino-2-methylphenyl)-2-bromobenzenesulfonamide
CID 28973446
N-(5-amino-2-methylphenyl)-2-pyridin-2-ylethanesulfonamide
CID 60864543
N-(5-amino-2-methylphenyl)-1-methylcyclopropane-1-sulfonamide
CID 129046716
5-amino-2-bromo-N-(5-bromo-2-methylphenyl)benzenesulfonamide
CID 65206477
N-(5-amino-2-methylphenyl)-2-fluorobenzenesulfonamide
CID 16773575
4-amino-N-(5-fluoro-2-methylphenyl)-2-methylbenzenesulfonamide
CID 43257739
N-(5-amino-2-methylphenyl)-2,3-dichlorobenzenesulfonamide
CID 43605236
3-chloro-4-(methylsulfonylmethylsulfonylamino)benzenesulfonamide
CID 82843552
5-amino-N-(5-chloro-2-methylphenyl)-2-methylbenzenesulfonamide
CID 28537891
N-[1-(5-amino-2-methylanilino)-2-methylpropan-2-yl]methanesulfonamide
CID 55256567

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-2-methylphenyl)-1-methylsulfonylmethanesulfonamide?
The IUPAC name of N-(5-amino-2-methylphenyl)-1-methylsulfonylmethanesulfonamide (CID 82839900) is N-(5-amino-2-methylphenyl)-1-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-(5-amino-2-methylphenyl)-1-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-(5-amino-2-methylphenyl)-1-methylsulfonylmethanesulfonamide is Cc1ccc(N)cc1NS(=O)(=O)CS(C)(=O)=O.
What is the InChIKey of N-(5-amino-2-methylphenyl)-1-methylsulfonylmethanesulfonamide?
The InChIKey is FFHHBDLAVYNNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4S2/c1-7-3-4-8(10)5-9(7)11-17(14,15)6-16(2,12)13/h3-5,11H,6,10H2,1-2H3.
What are the key properties of N-(5-amino-2-methylphenyl)-1-methylsulfonylmethanesulfonamide?
N-(5-amino-2-methylphenyl)-1-methylsulfonylmethanesulfonamide has a molecular weight of 278.36 g/mol, XLogP of 0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-2-methylphenyl)-1-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 82839900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).