4-[5-chloro-N-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)anilino]butyl N-(2-hydroxyethyl)-N-methylcarbamate

C21H26Cl2N2O6S — CID 142014094

IUPAC4-[5-chloro-N-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)anilino]butyl N-(2-hydroxyethyl)-N-methylcarbamate
SMILESCN(CCO)C(=O)OCCCCN(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H26Cl2N2O6S/c1-24(11-12-26)21(28)31-13-3-2-10-25(20-14-18(23)5-4-16(20)15-27)32(29,30)19-8-6-17(22)7-9-19/h4-9,14,26-27H,2-3,10-13,15H2,1H3
InChIKeyAHXAIRQJUTUDDJ-UHFFFAOYSA-N
MW505.42 g/mol
LogP3.52
Rot. Bonds11

About 4-[5-chloro-N-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)anilino]butyl N-(2-hydroxyethyl)-N-methylcarbamate

4-[5-chloro-N-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)anilino]butyl N-(2-hydroxyethyl)-N-methylcarbamate (PubChem CID 142014094) has the molecular formula C21H26Cl2N2O6S and a molecular weight of 505.42 g/mol. Its IUPAC name is 4-[5-chloro-N-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)anilino]butyl N-(2-hydroxyethyl)-N-methylcarbamate.

Molecular Properties

Compound Name4-[5-chloro-N-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)anilino]butyl N-(2-hydroxyethyl)-N-methylcarbamate
PubChem CID142014094
Molecular FormulaC21H26Cl2N2O6S
Molecular Weight505.42 g/mol
Exact Mass504.09
IUPAC Name4-[5-chloro-N-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)anilino]butyl N-(2-hydroxyethyl)-N-methylcarbamate
SMILESCN(CCO)C(=O)OCCCCN(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H26Cl2N2O6S/c1-24(11-12-26)21(28)31-13-3-2-10-25(20-14-18(23)5-4-16(20)15-27)32(29,30)19-8-6-17(22)7-9-19/h4-9,14,26-27H,2-3,10-13,15H2,1H3
InChIKeyAHXAIRQJUTUDDJ-UHFFFAOYSA-N
XLogP3.52
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.42
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[5-chloro-N-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)anilino]butyl N-(2-hydroxyethyl)-N-methylcarbamate 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

[4-chloro-2-[(4-chlorophenyl)sulfonyl-[(4R)-4-hydroxypentyl]amino]phenyl]methyl acetate
CID 70131088
(2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(2,4-dichlorophenyl)propanoic acid
CID 125044995
N-[(4R)-4-bromopentyl]-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide
CID 70088605
(E)-3-(4-chlorophenyl)-N-[[2-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]phenyl]methyl]-N-methylprop-2-enamide
CID 155553043
[4-chloro-2-[(4-chlorophenyl)methyl-methylamino]phenyl]methanol
CID 114845317
4-chloro-N-[5-chloro-2-(hydroxymethyl)phenyl]-N-(5-phenylsulfanylpentan-2-yl)benzenesulfonamide
CID 22275146
[4-chloro-2-(N,2,4-trimethylanilino)phenyl]methanol
CID 114845516
3-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50892666
ethyl 2-(2,4-dichloro-N-(4-chlorophenyl)sulfonylanilino)acetate
CID 50892167
4-chloro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide
CID 54916437
4-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)butanoic acid
CID 50890002
N-amino-N-[2-[benzenesulfonyl(butyl)amino]-5-chlorophenyl]formamide
CID 174588762

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-N-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)anilino]butyl N-(2-hydroxyethyl)-N-methylcarbamate?
The IUPAC name of 4-[5-chloro-N-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)anilino]butyl N-(2-hydroxyethyl)-N-methylcarbamate (CID 142014094) is 4-[5-chloro-N-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)anilino]butyl N-(2-hydroxyethyl)-N-methylcarbamate.
What is the SMILES notation for 4-[5-chloro-N-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)anilino]butyl N-(2-hydroxyethyl)-N-methylcarbamate?
The canonical SMILES for 4-[5-chloro-N-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)anilino]butyl N-(2-hydroxyethyl)-N-methylcarbamate is CN(CCO)C(=O)OCCCCN(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-[5-chloro-N-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)anilino]butyl N-(2-hydroxyethyl)-N-methylcarbamate?
The InChIKey is AHXAIRQJUTUDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2N2O6S/c1-24(11-12-26)21(28)31-13-3-2-10-25(20-14-18(23)5-4-16(20)15-27)32(29,30)19-8-6-17(22)7-9-19/h4-9,14,26-27H,2-3,10-13,15H2,1H3.
What are the key properties of 4-[5-chloro-N-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)anilino]butyl N-(2-hydroxyethyl)-N-methylcarbamate?
4-[5-chloro-N-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)anilino]butyl N-(2-hydroxyethyl)-N-methylcarbamate has a molecular weight of 505.42 g/mol, XLogP of 3.52, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-N-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)anilino]butyl N-(2-hydroxyethyl)-N-methylcarbamate is sourced from PubChem (CID 142014094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).