1-(2,4-dichlorophenyl)sulfonyl-3-[(4-isocyanophenoxy)methyl]-N-methyl-N-[2-(methylamino)ethyl]azetidine-3-carboxamide

C22H24Cl2N4O4S — CID 167328207

IUPAC1-(2,4-dichlorophenyl)sulfonyl-3-[(4-isocyanophenoxy)methyl]-N-methyl-N-[2-(methylamino)ethyl]azetidine-3-carboxamide
SMILES[C-]#[N+]c1ccc(OCC2(C(=O)N(C)CCNC)CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C2)cc1
InChIInChI=1S/C22H24Cl2N4O4S/c1-25-10-11-27(3)21(29)22(15-32-18-7-5-17(26-2)6-8-18)13-28(14-22)33(30,31)20-9-4-16(23)12-19(20)24/h4-9,12,25H,10-11,13-15H2,1,3H3
InChIKeyHPLFLJSPGGOQMX-UHFFFAOYSA-N
MW511.43 g/mol
LogP3.29
Rot. Bonds9

About 1-(2,4-dichlorophenyl)sulfonyl-3-[(4-isocyanophenoxy)methyl]-N-methyl-N-[2-(methylamino)ethyl]azetidine-3-carboxamide

1-(2,4-dichlorophenyl)sulfonyl-3-[(4-isocyanophenoxy)methyl]-N-methyl-N-[2-(methylamino)ethyl]azetidine-3-carboxamide (PubChem CID 167328207) has the molecular formula C22H24Cl2N4O4S and a molecular weight of 511.43 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)sulfonyl-3-[(4-isocyanophenoxy)methyl]-N-methyl-N-[2-(methylamino)ethyl]azetidine-3-carboxamide.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)sulfonyl-3-[(4-isocyanophenoxy)methyl]-N-methyl-N-[2-(methylamino)ethyl]azetidine-3-carboxamide
PubChem CID167328207
Molecular FormulaC22H24Cl2N4O4S
Molecular Weight511.43 g/mol
Exact Mass510.09
IUPAC Name1-(2,4-dichlorophenyl)sulfonyl-3-[(4-isocyanophenoxy)methyl]-N-methyl-N-[2-(methylamino)ethyl]azetidine-3-carboxamide
SMILES[C-]#[N+]c1ccc(OCC2(C(=O)N(C)CCNC)CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C2)cc1
InChIInChI=1S/C22H24Cl2N4O4S/c1-25-10-11-27(3)21(29)22(15-32-18-7-5-17(26-2)6-8-18)13-28(14-22)33(30,31)20-9-4-16(23)12-19(20)24/h4-9,12,25H,10-11,13-15H2,1,3H3
InChIKeyHPLFLJSPGGOQMX-UHFFFAOYSA-N
XLogP3.29
TPSA83.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.43
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[1-(2,4-dichlorophenyl)sulfonyl-3-[(3-fluoro-4-isocyanophenoxy)methyl]azetidin-3-yl]ethanesulfonamide
CID 167328219
methyl 3-chloro-4-[3-[(3-fluoro-4-isocyanophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonylbenzoate
CID 167328186
[3-[(4-cyano-3-fluorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylazetidin-3-yl] methyl hydrogen phosphate
CID 175322511
2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylpiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124991481
2-[3-[(4-chlorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
CID 110080913
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]acetamide
CID 110080810
(3R,4S)-1-(2-chloro-4-methylphenyl)sulfonyl-3-(hydroxymethyl)-4-(4-isocyanophenyl)sulfonylpyrrolidin-3-ol
CID 158136867
[2-(2,4-dichlorophenyl)sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl] N-benzylcarbamate
CID 121300173
3-(2,4-dichlorophenyl)-N-[(7S)-2-(2,4-dichlorophenyl)sulfonyl-2-azaspiro[3.3]heptan-7-yl]propanamide
CID 159271106
N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(2,5-dichlorophenyl)sulfonylpiperidin-3-yl]-N-methylacetamide
CID 124965551
1-(aminomethyl)-N-[2-(4-chlorophenoxy)ethyl]-N-methylcyclopropane-1-carboxamide
CID 115452729
1-[1-(5-chloro-2-fluorophenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 120894056

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)sulfonyl-3-[(4-isocyanophenoxy)methyl]-N-methyl-N-[2-(methylamino)ethyl]azetidine-3-carboxamide?
The IUPAC name of 1-(2,4-dichlorophenyl)sulfonyl-3-[(4-isocyanophenoxy)methyl]-N-methyl-N-[2-(methylamino)ethyl]azetidine-3-carboxamide (CID 167328207) is 1-(2,4-dichlorophenyl)sulfonyl-3-[(4-isocyanophenoxy)methyl]-N-methyl-N-[2-(methylamino)ethyl]azetidine-3-carboxamide.
What is the SMILES notation for 1-(2,4-dichlorophenyl)sulfonyl-3-[(4-isocyanophenoxy)methyl]-N-methyl-N-[2-(methylamino)ethyl]azetidine-3-carboxamide?
The canonical SMILES for 1-(2,4-dichlorophenyl)sulfonyl-3-[(4-isocyanophenoxy)methyl]-N-methyl-N-[2-(methylamino)ethyl]azetidine-3-carboxamide is [C-]#[N+]c1ccc(OCC2(C(=O)N(C)CCNC)CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C2)cc1.
What is the InChIKey of 1-(2,4-dichlorophenyl)sulfonyl-3-[(4-isocyanophenoxy)methyl]-N-methyl-N-[2-(methylamino)ethyl]azetidine-3-carboxamide?
The InChIKey is HPLFLJSPGGOQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N4O4S/c1-25-10-11-27(3)21(29)22(15-32-18-7-5-17(26-2)6-8-18)13-28(14-22)33(30,31)20-9-4-16(23)12-19(20)24/h4-9,12,25H,10-11,13-15H2,1,3H3.
What are the key properties of 1-(2,4-dichlorophenyl)sulfonyl-3-[(4-isocyanophenoxy)methyl]-N-methyl-N-[2-(methylamino)ethyl]azetidine-3-carboxamide?
1-(2,4-dichlorophenyl)sulfonyl-3-[(4-isocyanophenoxy)methyl]-N-methyl-N-[2-(methylamino)ethyl]azetidine-3-carboxamide has a molecular weight of 511.43 g/mol, XLogP of 3.29, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)sulfonyl-3-[(4-isocyanophenoxy)methyl]-N-methyl-N-[2-(methylamino)ethyl]azetidine-3-carboxamide is sourced from PubChem (CID 167328207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).