4-amino-3-N-benzyl-6-chlorobenzene-1,3-disulfonamide

C13H14ClN3O4S2 — CID 2817713

IUPAC4-amino-3-N-benzyl-6-chlorobenzene-1,3-disulfonamide
SMILESNc1cc(Cl)c(S(N)(=O)=O)cc1S(=O)(=O)NCc1ccccc1
InChIInChI=1S/C13H14ClN3O4S2/c14-10-6-11(15)13(7-12(10)22(16,18)19)23(20,21)17-8-9-4-2-1-3-5-9/h1-7,17H,8,15H2,(H2,16,18,19)
InChIKeyPJWMRHGNJWNXFY-UHFFFAOYSA-N
MW375.86 g/mol
LogP1.05
Rot. Bonds5

About 4-amino-3-N-benzyl-6-chlorobenzene-1,3-disulfonamide

4-amino-3-N-benzyl-6-chlorobenzene-1,3-disulfonamide (PubChem CID 2817713) has the molecular formula C13H14ClN3O4S2 and a molecular weight of 375.86 g/mol. Its IUPAC name is 4-amino-3-N-benzyl-6-chlorobenzene-1,3-disulfonamide.

Molecular Properties

Compound Name4-amino-3-N-benzyl-6-chlorobenzene-1,3-disulfonamide
PubChem CID2817713
Molecular FormulaC13H14ClN3O4S2
Molecular Weight375.86 g/mol
Exact Mass375.01
IUPAC Name4-amino-3-N-benzyl-6-chlorobenzene-1,3-disulfonamide
SMILESNc1cc(Cl)c(S(N)(=O)=O)cc1S(=O)(=O)NCc1ccccc1
InChIInChI=1S/C13H14ClN3O4S2/c14-10-6-11(15)13(7-12(10)22(16,18)19)23(20,21)17-8-9-4-2-1-3-5-9/h1-7,17H,8,15H2,(H2,16,18,19)
InChIKeyPJWMRHGNJWNXFY-UHFFFAOYSA-N
XLogP1.05
TPSA132.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-bromo-5-chloro-4-methylbenzenesulfonamide
CID 50876708
N-benzyl-2,5-dichlorothiophene-3-sulfonamide
CID 39791947
2-amino-5-chloro-N-[(3-chlorophenyl)methyl]benzenesulfonamide
CID 61108918
N-[(3-aminophenyl)methyl]-2-chlorobenzenesulfonamide
CID 43593530
4-amino-N-benzyl-3-bromobenzenesulfonamide
CID 62058559
N-benzyl-2-(benzylamino)-4-chloro-5-sulfamoylbenzamide
CID 126508254
4-amino-5-bromo-2-chloro-N-ethylbenzenesulfonamide
CID 70635241
N-benzyl-2-chloro-5-(4-chlorophenyl)sulfonylbenzenesulfonamide
CID 1355651
N-benzyl-2-hydrazinylbenzenesulfonamide
CID 43454886
2-amino-N-benzyl-3-fluorobenzenesulfonamide
CID 62058430
2-amino-4-chloro-N-[(3-fluorophenyl)methyl]benzenesulfonamide
CID 28970037
2-amino-5-bromo-N-[(4-chlorophenyl)methyl]benzenesulfonamide
CID 60986118

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-N-benzyl-6-chlorobenzene-1,3-disulfonamide?
The IUPAC name of 4-amino-3-N-benzyl-6-chlorobenzene-1,3-disulfonamide (CID 2817713) is 4-amino-3-N-benzyl-6-chlorobenzene-1,3-disulfonamide.
What is the SMILES notation for 4-amino-3-N-benzyl-6-chlorobenzene-1,3-disulfonamide?
The canonical SMILES for 4-amino-3-N-benzyl-6-chlorobenzene-1,3-disulfonamide is Nc1cc(Cl)c(S(N)(=O)=O)cc1S(=O)(=O)NCc1ccccc1.
What is the InChIKey of 4-amino-3-N-benzyl-6-chlorobenzene-1,3-disulfonamide?
The InChIKey is PJWMRHGNJWNXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O4S2/c14-10-6-11(15)13(7-12(10)22(16,18)19)23(20,21)17-8-9-4-2-1-3-5-9/h1-7,17H,8,15H2,(H2,16,18,19).
What are the key properties of 4-amino-3-N-benzyl-6-chlorobenzene-1,3-disulfonamide?
4-amino-3-N-benzyl-6-chlorobenzene-1,3-disulfonamide has a molecular weight of 375.86 g/mol, XLogP of 1.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-N-benzyl-6-chlorobenzene-1,3-disulfonamide is sourced from PubChem (CID 2817713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).