6-methyl-3-methylsulfonyl-2-sulfamoylbenzenecarboximidamide

C9H13N3O4S2 — CID 139310509

IUPAC6-methyl-3-methylsulfonyl-2-sulfamoylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1c(C)ccc(S(C)(=O)=O)c1S(N)(=O)=O
InChIInChI=1S/C9H13N3O4S2/c1-5-3-4-6(17(2,13)14)8(18(12,15)16)7(5)9(10)11/h3-4H,1-2H3,(H3,10,11)(H2,12,15,16)
InChIKeyJXNWXDUCJMDQPS-UHFFFAOYSA-N
MW291.35 g/mol
LogP-0.67
Rot. Bonds3

About 6-methyl-3-methylsulfonyl-2-sulfamoylbenzenecarboximidamide

6-methyl-3-methylsulfonyl-2-sulfamoylbenzenecarboximidamide (PubChem CID 139310509) has the molecular formula C9H13N3O4S2 and a molecular weight of 291.35 g/mol. Its IUPAC name is 6-methyl-3-methylsulfonyl-2-sulfamoylbenzenecarboximidamide.

Molecular Properties

Compound Name6-methyl-3-methylsulfonyl-2-sulfamoylbenzenecarboximidamide
PubChem CID139310509
Molecular FormulaC9H13N3O4S2
Molecular Weight291.35 g/mol
Exact Mass291.03
IUPAC Name6-methyl-3-methylsulfonyl-2-sulfamoylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1c(C)ccc(S(C)(=O)=O)c1S(N)(=O)=O
InChIInChI=1S/C9H13N3O4S2/c1-5-3-4-6(17(2,13)14)8(18(12,15)16)7(5)9(10)11/h3-4H,1-2H3,(H3,10,11)(H2,12,15,16)
InChIKeyJXNWXDUCJMDQPS-UHFFFAOYSA-N
XLogP-0.67
TPSA144.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 5-0.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-methylsulfonyl-2-sulfamoylbenzenecarboximidamide?
The IUPAC name of 6-methyl-3-methylsulfonyl-2-sulfamoylbenzenecarboximidamide (CID 139310509) is 6-methyl-3-methylsulfonyl-2-sulfamoylbenzenecarboximidamide.
What is the SMILES notation for 6-methyl-3-methylsulfonyl-2-sulfamoylbenzenecarboximidamide?
The canonical SMILES for 6-methyl-3-methylsulfonyl-2-sulfamoylbenzenecarboximidamide is [H]/N=C(\N)c1c(C)ccc(S(C)(=O)=O)c1S(N)(=O)=O.
What is the InChIKey of 6-methyl-3-methylsulfonyl-2-sulfamoylbenzenecarboximidamide?
The InChIKey is JXNWXDUCJMDQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4S2/c1-5-3-4-6(17(2,13)14)8(18(12,15)16)7(5)9(10)11/h3-4H,1-2H3,(H3,10,11)(H2,12,15,16).
What are the key properties of 6-methyl-3-methylsulfonyl-2-sulfamoylbenzenecarboximidamide?
6-methyl-3-methylsulfonyl-2-sulfamoylbenzenecarboximidamide has a molecular weight of 291.35 g/mol, XLogP of -0.67, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-methylsulfonyl-2-sulfamoylbenzenecarboximidamide is sourced from PubChem (CID 139310509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).