1-[2-[4-(acetamidomethyl)-N-sulfinatoanilino]ethyl]-2,3-dichlorobenzene

C17H17Cl2N2O3S- — CID 69181876

IUPAC1-[2-[4-(acetamidomethyl)-N-sulfinatoanilino]ethyl]-2,3-dichlorobenzene
SMILESCC(=O)NCc1ccc(N(CCc2cccc(Cl)c2Cl)S(=O)[O-])cc1
InChIInChI=1S/C17H18Cl2N2O3S/c1-12(22)20-11-13-5-7-15(8-6-13)21(25(23)24)10-9-14-3-2-4-16(18)17(14)19/h2-8H,9-11H2,1H3,(H,20,22)(H,23,24)/p-1
InChIKeyNWPCKEDLVPFKJD-UHFFFAOYSA-M
MW400.31 g/mol
LogP3.47
Rot. Bonds7

About 1-[2-[4-(acetamidomethyl)-N-sulfinatoanilino]ethyl]-2,3-dichlorobenzene

1-[2-[4-(acetamidomethyl)-N-sulfinatoanilino]ethyl]-2,3-dichlorobenzene (PubChem CID 69181876) has the molecular formula C17H17Cl2N2O3S- and a molecular weight of 400.31 g/mol. Its IUPAC name is 1-[2-[4-(acetamidomethyl)-N-sulfinatoanilino]ethyl]-2,3-dichlorobenzene.

Molecular Properties

Compound Name1-[2-[4-(acetamidomethyl)-N-sulfinatoanilino]ethyl]-2,3-dichlorobenzene
PubChem CID69181876
Molecular FormulaC17H17Cl2N2O3S-
Molecular Weight400.31 g/mol
Exact Mass399.03
IUPAC Name1-[2-[4-(acetamidomethyl)-N-sulfinatoanilino]ethyl]-2,3-dichlorobenzene
SMILESCC(=O)NCc1ccc(N(CCc2cccc(Cl)c2Cl)S(=O)[O-])cc1
InChIInChI=1S/C17H18Cl2N2O3S/c1-12(22)20-11-13-5-7-15(8-6-13)21(25(23)24)10-9-14-3-2-4-16(18)17(14)19/h2-8H,9-11H2,1H3,(H,20,22)(H,23,24)/p-1
InChIKeyNWPCKEDLVPFKJD-UHFFFAOYSA-M
XLogP3.47
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.31
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2-[4-(acetamidomethyl)-N-sulfinatoanilino]ethyl]-2,3-dichlorobenzene 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-(3,4-dichloroanilino)propyl]-3-[4-(methanesulfonamido)phenyl]propanamide
CID 46227072
N-(2-(3,4-Dichlorophenylamino)ethyl)-3-(4-(methylsulfonamido)phenyl)propanamide
CID 46227092
N-(3,4-Dichlorocinnamyl)-3-(4-(methylsulfonamido)-phenyl)propanamide
CID 46227102
Acetamide, N,N'-[methylenebis(2-chloro-4,1-phenylene)]bis-
CID 150346
N-(3-Chloro-4-methylphenyl)-2-[(dimethylsulfamoyl)(phenyl)amino]acetamide
CID 3690816
2-[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 18168176
2-[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 25161920
3-(benzylamino)-N-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]propanamide
CID 44533873
N-benzyl-N'-(3-chloro-4-methylphenyl)-3-methylpentanediamide
CID 3303785
Alpha-(3-chloro-para-toluidino)-para-acetotoluidide
CID 4201088
N-[(2,4-dichlorophenyl)methyl]-2-[N-(dimethylsulfamoyl)anilino]acetamide
CID 2973901
N-[2-(4-chlorophenyl)ethyl]-2-[N-(dimethylsulfamoyl)-4-methylanilino]acetamide
CID 16010093

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(acetamidomethyl)-N-sulfinatoanilino]ethyl]-2,3-dichlorobenzene?
The IUPAC name of 1-[2-[4-(acetamidomethyl)-N-sulfinatoanilino]ethyl]-2,3-dichlorobenzene (CID 69181876) is 1-[2-[4-(acetamidomethyl)-N-sulfinatoanilino]ethyl]-2,3-dichlorobenzene.
What is the SMILES notation for 1-[2-[4-(acetamidomethyl)-N-sulfinatoanilino]ethyl]-2,3-dichlorobenzene?
The canonical SMILES for 1-[2-[4-(acetamidomethyl)-N-sulfinatoanilino]ethyl]-2,3-dichlorobenzene is CC(=O)NCc1ccc(N(CCc2cccc(Cl)c2Cl)S(=O)[O-])cc1.
What is the InChIKey of 1-[2-[4-(acetamidomethyl)-N-sulfinatoanilino]ethyl]-2,3-dichlorobenzene?
The InChIKey is NWPCKEDLVPFKJD-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H18Cl2N2O3S/c1-12(22)20-11-13-5-7-15(8-6-13)21(25(23)24)10-9-14-3-2-4-16(18)17(14)19/h2-8H,9-11H2,1H3,(H,20,22)(H,23,24)/p-1.
What are the key properties of 1-[2-[4-(acetamidomethyl)-N-sulfinatoanilino]ethyl]-2,3-dichlorobenzene?
1-[2-[4-(acetamidomethyl)-N-sulfinatoanilino]ethyl]-2,3-dichlorobenzene has a molecular weight of 400.31 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(acetamidomethyl)-N-sulfinatoanilino]ethyl]-2,3-dichlorobenzene is sourced from PubChem (CID 69181876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).