3-amino-5-(3-chlorophenoxy)-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide

C21H21ClN2O5S — CID 134589314

IUPAC3-amino-5-(3-chlorophenoxy)-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2cc(N)cc(Oc3cccc(Cl)c3)c2)c(OC)c1
InChIInChI=1S/C21H21ClN2O5S/c1-27-17-7-6-14(21(12-17)28-2)13-24-30(25,26)20-10-16(23)9-19(11-20)29-18-5-3-4-15(22)8-18/h3-12,24H,13,23H2,1-2H3
InChIKeyNLAHGCGEFTVLRQ-UHFFFAOYSA-N
MW448.93 g/mol
LogP4.21
Rot. Bonds8

About 3-amino-5-(3-chlorophenoxy)-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide

3-amino-5-(3-chlorophenoxy)-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide (PubChem CID 134589314) has the molecular formula C21H21ClN2O5S and a molecular weight of 448.93 g/mol. Its IUPAC name is 3-amino-5-(3-chlorophenoxy)-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-(3-chlorophenoxy)-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide
PubChem CID134589314
Molecular FormulaC21H21ClN2O5S
Molecular Weight448.93 g/mol
Exact Mass448.09
IUPAC Name3-amino-5-(3-chlorophenoxy)-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2cc(N)cc(Oc3cccc(Cl)c3)c2)c(OC)c1
InChIInChI=1S/C21H21ClN2O5S/c1-27-17-7-6-14(21(12-17)28-2)13-24-30(25,26)20-10-16(23)9-19(11-20)29-18-5-3-4-15(22)8-18/h3-12,24H,13,23H2,1-2H3
InChIKeyNLAHGCGEFTVLRQ-UHFFFAOYSA-N
XLogP4.21
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.93
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-amino-5-(3-chlorophenoxy)-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-chlorophenoxy)-5-methoxyaniline
CID 80748712
N-[(2,4-dimethoxyphenyl)methyl]-4-fluoro-3-methylbenzenesulfonamide
CID 110780736
3-acetyl-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide
CID 110780749
4-amino-N-[(2,4-dimethoxyphenyl)methyl]thiophene-2-sulfonamide
CID 63362655
N-[(2,4-dimethoxyphenyl)methyl]-2,5-dimethoxybenzenesulfonamide
CID 3750289
2,5-dichloro-N-[(2,4-dimethoxyphenyl)methyl]thiophene-3-sulfonamide
CID 5157003
N-[(2,4-dimethoxyphenyl)methyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 4657729
N-[(2,4-dimethoxyphenyl)methyl]-2-methylbenzenesulfonamide
CID 110780745
4-chloro-N-[2-(2,4-dimethoxyphenyl)ethyl]benzenesulfonamide
CID 110601508
3-chloro-N-[(6-methoxynaphthalen-2-yl)methyl]benzenesulfonamide
CID 46696278
3-amino-N-[(3-methoxyphenyl)methyl]benzenesulfonamide
CID 61028648
2,4-dimethoxy-N-[(2-methoxyphenyl)methyl]benzenesulfonamide
CID 6468216

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(3-chlorophenoxy)-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide?
The IUPAC name of 3-amino-5-(3-chlorophenoxy)-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide (CID 134589314) is 3-amino-5-(3-chlorophenoxy)-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-5-(3-chlorophenoxy)-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide?
The canonical SMILES for 3-amino-5-(3-chlorophenoxy)-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide is COc1ccc(CNS(=O)(=O)c2cc(N)cc(Oc3cccc(Cl)c3)c2)c(OC)c1.
What is the InChIKey of 3-amino-5-(3-chlorophenoxy)-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide?
The InChIKey is NLAHGCGEFTVLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O5S/c1-27-17-7-6-14(21(12-17)28-2)13-24-30(25,26)20-10-16(23)9-19(11-20)29-18-5-3-4-15(22)8-18/h3-12,24H,13,23H2,1-2H3.
What are the key properties of 3-amino-5-(3-chlorophenoxy)-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide?
3-amino-5-(3-chlorophenoxy)-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide has a molecular weight of 448.93 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(3-chlorophenoxy)-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 134589314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).