N-(4-chloro-2,5-dimethoxyphenyl)-4-(methylamino)butane-1-sulfonamide

C13H21ClN2O4S — CID 106057660

IUPACN-(4-chloro-2,5-dimethoxyphenyl)-4-(methylamino)butane-1-sulfonamide
SMILESCNCCCCS(=O)(=O)Nc1cc(OC)c(Cl)cc1OC
InChIInChI=1S/C13H21ClN2O4S/c1-15-6-4-5-7-21(17,18)16-11-9-12(19-2)10(14)8-13(11)20-3/h8-9,15-16H,4-7H2,1-3H3
InChIKeyKADRAHDQINVDCA-UHFFFAOYSA-N
MW336.84 g/mol
LogP2.10
Rot. Bonds9

About N-(4-chloro-2,5-dimethoxyphenyl)-4-(methylamino)butane-1-sulfonamide

N-(4-chloro-2,5-dimethoxyphenyl)-4-(methylamino)butane-1-sulfonamide (PubChem CID 106057660) has the molecular formula C13H21ClN2O4S and a molecular weight of 336.84 g/mol. Its IUPAC name is N-(4-chloro-2,5-dimethoxyphenyl)-4-(methylamino)butane-1-sulfonamide.

Molecular Properties

Compound NameN-(4-chloro-2,5-dimethoxyphenyl)-4-(methylamino)butane-1-sulfonamide
PubChem CID106057660
Molecular FormulaC13H21ClN2O4S
Molecular Weight336.84 g/mol
Exact Mass336.09
IUPAC NameN-(4-chloro-2,5-dimethoxyphenyl)-4-(methylamino)butane-1-sulfonamide
SMILESCNCCCCS(=O)(=O)Nc1cc(OC)c(Cl)cc1OC
InChIInChI=1S/C13H21ClN2O4S/c1-15-6-4-5-7-21(17,18)16-11-9-12(19-2)10(14)8-13(11)20-3/h8-9,15-16H,4-7H2,1-3H3
InChIKeyKADRAHDQINVDCA-UHFFFAOYSA-N
XLogP2.10
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.84
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(4-chloro-2,5-dimethoxyphenyl)-4-(methylamino)butane-1-sulfonamide 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

N-(3-chloro-4-methoxyphenyl)-4-(methylamino)butane-1-sulfonamide
CID 106047989
4-amino-N-(4-chloro-2-methoxy-5-methylphenyl)butane-1-sulfonamide
CID 106056915
N-(4-chloro-2,5-dimethoxyphenyl)-4-(methylamino)butanamide
CID 54924434
N-(2,3-dichlorophenyl)-4-(methylamino)butane-1-sulfonamide
CID 106030648
N-(3,5-dichlorophenyl)-4-(methylamino)butane-1-sulfonamide
CID 114141118
N-(2-fluoro-5-methoxyphenyl)-4-(methylamino)butane-1-sulfonamide
CID 106071793
N-(5-chloro-2-methoxyphenyl)-4-(propylamino)butane-1-sulfonamide
CID 106059622
4-chloro-2,5-dimethoxy-N-(2-propylsulfonylethyl)aniline
CID 106722958
N-(4-chloro-2,5-dimethoxyphenyl)benzenesulfonamide
CID 710996
N-(3-bromo-4-chlorophenyl)-4-(methylamino)butane-1-sulfonamide
CID 114141645
N-(2-methoxy-4,5-dimethylphenyl)propane-1-sulfonamide
CID 110776836
N'-(4-chloro-2,5-dimethoxyphenyl)butane-1,4-diamine
CID 82121102

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-4-(methylamino)butane-1-sulfonamide?
The IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-4-(methylamino)butane-1-sulfonamide (CID 106057660) is N-(4-chloro-2,5-dimethoxyphenyl)-4-(methylamino)butane-1-sulfonamide.
What is the SMILES notation for N-(4-chloro-2,5-dimethoxyphenyl)-4-(methylamino)butane-1-sulfonamide?
The canonical SMILES for N-(4-chloro-2,5-dimethoxyphenyl)-4-(methylamino)butane-1-sulfonamide is CNCCCCS(=O)(=O)Nc1cc(OC)c(Cl)cc1OC.
What is the InChIKey of N-(4-chloro-2,5-dimethoxyphenyl)-4-(methylamino)butane-1-sulfonamide?
The InChIKey is KADRAHDQINVDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O4S/c1-15-6-4-5-7-21(17,18)16-11-9-12(19-2)10(14)8-13(11)20-3/h8-9,15-16H,4-7H2,1-3H3.
What are the key properties of N-(4-chloro-2,5-dimethoxyphenyl)-4-(methylamino)butane-1-sulfonamide?
N-(4-chloro-2,5-dimethoxyphenyl)-4-(methylamino)butane-1-sulfonamide has a molecular weight of 336.84 g/mol, XLogP of 2.10, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,5-dimethoxyphenyl)-4-(methylamino)butane-1-sulfonamide is sourced from PubChem (CID 106057660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).