2-methyl-5-nitrobenzenesulfonamide;2-methyl-5-nitrobenzenesulfonyl chloride

C14H14ClN3O8S2 — CID 159304937

IUPAC2-methyl-5-nitrobenzenesulfonamide;2-methyl-5-nitrobenzenesulfonyl chloride
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)Cl.Cc1ccc([N+](=O)[O-])cc1S(N)(=O)=O
InChIInChI=1S/C7H6ClNO4S.C7H8N2O4S/c2*1-5-2-3-6(9(10)11)4-7(5)14(8,12)13/h2-4H,1H3;2-4H,1H3,(H2,8,12,13)
InChIKeyLBULUYCVRWUCSO-UHFFFAOYSA-N
MW451.87 g/mol
LogP2.38
Rot. Bonds4

About 2-methyl-5-nitrobenzenesulfonamide;2-methyl-5-nitrobenzenesulfonyl chloride

2-methyl-5-nitrobenzenesulfonamide;2-methyl-5-nitrobenzenesulfonyl chloride (PubChem CID 159304937) has the molecular formula C14H14ClN3O8S2 and a molecular weight of 451.87 g/mol. Its IUPAC name is 2-methyl-5-nitrobenzenesulfonamide;2-methyl-5-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name2-methyl-5-nitrobenzenesulfonamide;2-methyl-5-nitrobenzenesulfonyl chloride
PubChem CID159304937
Molecular FormulaC14H14ClN3O8S2
Molecular Weight451.87 g/mol
Exact Mass450.99
IUPAC Name2-methyl-5-nitrobenzenesulfonamide;2-methyl-5-nitrobenzenesulfonyl chloride
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)Cl.Cc1ccc([N+](=O)[O-])cc1S(N)(=O)=O
InChIInChI=1S/C7H6ClNO4S.C7H8N2O4S/c2*1-5-2-3-6(9(10)11)4-7(5)14(8,12)13/h2-4H,1H3;2-4H,1H3,(H2,8,12,13)
InChIKeyLBULUYCVRWUCSO-UHFFFAOYSA-N
XLogP2.38
TPSA180.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.87
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-5-nitrobenzenesulfonyl chloride
CID 8457
sodium 2-methyl-5-nitrobenzenesulfonic acid
CID 23718308
2-ethyl-4-nitrobenzenesulfonyl chloride
CID 87194881
2-[(4-methyl-3-sulfamoylphenyl)iminomethyl]-4-nitrophenolate
CID 7637601
2-(2-methyl-4-nitrophenyl)benzenesulfonamide
CID 154684688
N-(4-iodophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2920673
4-(2-methyl-5-nitrophenyl)benzenesulfonamide
CID 110453851
2-methyl-5-nitroaniline sulfate
CID 20841862
N-(2-bromophenyl)-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 100537727
2-(methylamino)-4-nitrobenzenesulfonamide
CID 62144576
2-(3-chloro-2-methylpropyl)sulfonyl-1-methyl-4-nitrobenzene
CID 66106021
N-(4-fluorophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2796540

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-nitrobenzenesulfonamide;2-methyl-5-nitrobenzenesulfonyl chloride?
The IUPAC name of 2-methyl-5-nitrobenzenesulfonamide;2-methyl-5-nitrobenzenesulfonyl chloride (CID 159304937) is 2-methyl-5-nitrobenzenesulfonamide;2-methyl-5-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 2-methyl-5-nitrobenzenesulfonamide;2-methyl-5-nitrobenzenesulfonyl chloride?
The canonical SMILES for 2-methyl-5-nitrobenzenesulfonamide;2-methyl-5-nitrobenzenesulfonyl chloride is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Cl.Cc1ccc([N+](=O)[O-])cc1S(N)(=O)=O.
What is the InChIKey of 2-methyl-5-nitrobenzenesulfonamide;2-methyl-5-nitrobenzenesulfonyl chloride?
The InChIKey is LBULUYCVRWUCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNO4S.C7H8N2O4S/c2*1-5-2-3-6(9(10)11)4-7(5)14(8,12)13/h2-4H,1H3;2-4H,1H3,(H2,8,12,13).
What are the key properties of 2-methyl-5-nitrobenzenesulfonamide;2-methyl-5-nitrobenzenesulfonyl chloride?
2-methyl-5-nitrobenzenesulfonamide;2-methyl-5-nitrobenzenesulfonyl chloride has a molecular weight of 451.87 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-nitrobenzenesulfonamide;2-methyl-5-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 159304937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).