2-amino-4-(chloromethyl)benzenesulfonamide

C7H9ClN2O2S — CID 163399094

IUPAC2-amino-4-(chloromethyl)benzenesulfonamide
SMILESNc1cc(CCl)ccc1S(N)(=O)=O
InChIInChI=1S/C7H9ClN2O2S/c8-4-5-1-2-7(6(9)3-5)13(10,11)12/h1-3H,4,9H2,(H2,10,11,12)
InChIKeyKYCZYMSBVNPEGX-UHFFFAOYSA-N
MW220.68 g/mol
LogP0.65
Rot. Bonds2

About 2-amino-4-(chloromethyl)benzenesulfonamide

2-amino-4-(chloromethyl)benzenesulfonamide (PubChem CID 163399094) has the molecular formula C7H9ClN2O2S and a molecular weight of 220.68 g/mol. Its IUPAC name is 2-amino-4-(chloromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-4-(chloromethyl)benzenesulfonamide
PubChem CID163399094
Molecular FormulaC7H9ClN2O2S
Molecular Weight220.68 g/mol
Exact Mass220.01
IUPAC Name2-amino-4-(chloromethyl)benzenesulfonamide
SMILESNc1cc(CCl)ccc1S(N)(=O)=O
InChIInChI=1S/C7H9ClN2O2S/c8-4-5-1-2-7(6(9)3-5)13(10,11)12/h1-3H,4,9H2,(H2,10,11,12)
InChIKeyKYCZYMSBVNPEGX-UHFFFAOYSA-N
XLogP0.65
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.68
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-[[4-(hydroxymethyl)phenyl]methylamino]benzenesulfonamide
CID 107231585
2-amino-4-(ethylamino)benzenesulfonamide
CID 79466329
2-amino-4-(diethylamino)benzenesulfonamide
CID 79460140
2-amino-4-(4-aminophenyl)benzenesulfonamide;methane
CID 70397114
2-amino-4-(aminomethyl)benzenesulfonic acid
CID 18798206
2-amino-4-(dimethylamino)benzenesulfonamide
CID 79466326
4-(chloromethyl)-2-fluorobenzenesulfonyl fluoride
CID 165465640
4-(chloromethyl)-2-methylbenzenesulfonyl chloride
CID 83272073
4-(chloromethyl)-2-methyl-1-methylsulfonylbenzene
CID 153283435
2-amino-4-phenylmethoxybenzenesulfonamide
CID 79466915
2-amino-4-(2-hydroxyethylamino)benzenesulfonamide
CID 79467584
2-amino-4-(1,3-dihydroxypropan-2-ylamino)benzenesulfonamide
CID 79467002

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(chloromethyl)benzenesulfonamide?
The IUPAC name of 2-amino-4-(chloromethyl)benzenesulfonamide (CID 163399094) is 2-amino-4-(chloromethyl)benzenesulfonamide.
What is the SMILES notation for 2-amino-4-(chloromethyl)benzenesulfonamide?
The canonical SMILES for 2-amino-4-(chloromethyl)benzenesulfonamide is Nc1cc(CCl)ccc1S(N)(=O)=O.
What is the InChIKey of 2-amino-4-(chloromethyl)benzenesulfonamide?
The InChIKey is KYCZYMSBVNPEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O2S/c8-4-5-1-2-7(6(9)3-5)13(10,11)12/h1-3H,4,9H2,(H2,10,11,12).
What are the key properties of 2-amino-4-(chloromethyl)benzenesulfonamide?
2-amino-4-(chloromethyl)benzenesulfonamide has a molecular weight of 220.68 g/mol, XLogP of 0.65, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(chloromethyl)benzenesulfonamide is sourced from PubChem (CID 163399094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).