4-(chloromethylsulfonylamino)-3-methylbenzamide

C9H11ClN2O3S — CID 63666829

IUPAC4-(chloromethylsulfonylamino)-3-methylbenzamide
SMILESCc1cc(C(N)=O)ccc1NS(=O)(=O)CCl
InChIInChI=1S/C9H11ClN2O3S/c1-6-4-7(9(11)13)2-3-8(6)12-16(14,15)5-10/h2-4,12H,5H2,1H3,(H2,11,13)
InChIKeyNWXWZVFAXGSYJH-UHFFFAOYSA-N
MW262.72 g/mol
LogP1.03
Rot. Bonds4

About 4-(chloromethylsulfonylamino)-3-methylbenzamide

4-(chloromethylsulfonylamino)-3-methylbenzamide (PubChem CID 63666829) has the molecular formula C9H11ClN2O3S and a molecular weight of 262.72 g/mol. Its IUPAC name is 4-(chloromethylsulfonylamino)-3-methylbenzamide.

Molecular Properties

Compound Name4-(chloromethylsulfonylamino)-3-methylbenzamide
PubChem CID63666829
Molecular FormulaC9H11ClN2O3S
Molecular Weight262.72 g/mol
Exact Mass262.02
IUPAC Name4-(chloromethylsulfonylamino)-3-methylbenzamide
SMILESCc1cc(C(N)=O)ccc1NS(=O)(=O)CCl
InChIInChI=1S/C9H11ClN2O3S/c1-6-4-7(9(11)13)2-3-8(6)12-16(14,15)5-10/h2-4,12H,5H2,1H3,(H2,11,13)
InChIKeyNWXWZVFAXGSYJH-UHFFFAOYSA-N
XLogP1.03
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.72
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(4-carbamoyl-2-methylphenyl)sulfamoyl]butanoate
CID 61460295
2-[(4-carbamoyl-2-methylphenyl)sulfamoyl]propanoic acid
CID 61454869
4-[(3-chloro-2-methylpropyl)sulfonylamino]-3-methylbenzoic acid
CID 79586212
4-(2,2-dimethylpropylamino)-3-methylbenzamide
CID 61324735
3-methyl-4-(1H-pyrazol-5-ylsulfonylamino)benzamide
CID 102692470
1-chloro-N-[4-(methanesulfonamido)-3-methylphenyl]methanesulfonamide
CID 55246411
3-methyl-4-(3-oxobutanoylamino)benzamide
CID 61251334
4-(2-aminobutanoylamino)-3-methylbenzamide
CID 43706667
4-(4-chlorobutylsulfonylamino)-N-ethyl-3-methylbenzamide
CID 116815851
4-carbamoyl-2-methylbenzenesulfonyl chloride
CID 15922007
4-[(3-chloro-2-methylpropyl)sulfonylamino]-N-ethyl-3-methylbenzamide
CID 79557547
4-(cyclopropylmethylsulfonylamino)-3-methylbenzoic acid
CID 64987418

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethylsulfonylamino)-3-methylbenzamide?
The IUPAC name of 4-(chloromethylsulfonylamino)-3-methylbenzamide (CID 63666829) is 4-(chloromethylsulfonylamino)-3-methylbenzamide.
What is the SMILES notation for 4-(chloromethylsulfonylamino)-3-methylbenzamide?
The canonical SMILES for 4-(chloromethylsulfonylamino)-3-methylbenzamide is Cc1cc(C(N)=O)ccc1NS(=O)(=O)CCl.
What is the InChIKey of 4-(chloromethylsulfonylamino)-3-methylbenzamide?
The InChIKey is NWXWZVFAXGSYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O3S/c1-6-4-7(9(11)13)2-3-8(6)12-16(14,15)5-10/h2-4,12H,5H2,1H3,(H2,11,13).
What are the key properties of 4-(chloromethylsulfonylamino)-3-methylbenzamide?
4-(chloromethylsulfonylamino)-3-methylbenzamide has a molecular weight of 262.72 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethylsulfonylamino)-3-methylbenzamide is sourced from PubChem (CID 63666829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).