2-[[4-[3,5-dichloro-4-(3-chloropropoxy)anilino]phenoxy]methyl]prop-2-enyl-methylsulfonylcarbamic acid

C21H23Cl3N2O6S — CID 156534486

IUPAC2-[[4-[3,5-dichloro-4-(3-chloropropoxy)anilino]phenoxy]methyl]prop-2-enyl-methylsulfonylcarbamic acid
SMILESC=C(COc1ccc(Nc2cc(Cl)c(OCCCCl)c(Cl)c2)cc1)CN(C(=O)O)S(C)(=O)=O
InChIInChI=1S/C21H23Cl3N2O6S/c1-14(12-26(21(27)28)33(2,29)30)13-32-17-6-4-15(5-7-17)25-16-10-18(23)20(19(24)11-16)31-9-3-8-22/h4-7,10-11,25H,1,3,8-9,12-13H2,2H3,(H,27,28)
InChIKeyWZVHBEZPNXPOHK-UHFFFAOYSA-N
MW537.85 g/mol
LogP5.62
Rot. Bonds12

About 2-[[4-[3,5-dichloro-4-(3-chloropropoxy)anilino]phenoxy]methyl]prop-2-enyl-methylsulfonylcarbamic acid

2-[[4-[3,5-dichloro-4-(3-chloropropoxy)anilino]phenoxy]methyl]prop-2-enyl-methylsulfonylcarbamic acid (PubChem CID 156534486) has the molecular formula C21H23Cl3N2O6S and a molecular weight of 537.85 g/mol. Its IUPAC name is 2-[[4-[3,5-dichloro-4-(3-chloropropoxy)anilino]phenoxy]methyl]prop-2-enyl-methylsulfonylcarbamic acid.

Molecular Properties

Compound Name2-[[4-[3,5-dichloro-4-(3-chloropropoxy)anilino]phenoxy]methyl]prop-2-enyl-methylsulfonylcarbamic acid
PubChem CID156534486
Molecular FormulaC21H23Cl3N2O6S
Molecular Weight537.85 g/mol
Exact Mass536.03
IUPAC Name2-[[4-[3,5-dichloro-4-(3-chloropropoxy)anilino]phenoxy]methyl]prop-2-enyl-methylsulfonylcarbamic acid
SMILESC=C(COc1ccc(Nc2cc(Cl)c(OCCCCl)c(Cl)c2)cc1)CN(C(=O)O)S(C)(=O)=O
InChIInChI=1S/C21H23Cl3N2O6S/c1-14(12-26(21(27)28)33(2,29)30)13-32-17-6-4-15(5-7-17)25-16-10-18(23)20(19(24)11-16)31-9-3-8-22/h4-7,10-11,25H,1,3,8-9,12-13H2,2H3,(H,27,28)
InChIKeyWZVHBEZPNXPOHK-UHFFFAOYSA-N
XLogP5.62
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.85
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[[4-[2-[3,5-dichloro-4-[3-chloro-2-(methoxymethoxy)propoxy]phenyl]ethyl]phenoxy]methyl]prop-2-enyl]-N-methylsulfonylcarbamate
CID 156534474
acetyl chloride;4-amino-2,6-dichlorophenol;bis(tert-butyl N-[3-[4-[N-acetyl-3,5-dichloro-4-(3-chloropropoxy)anilino]phenoxy]-2-oxopropyl]-N-methylsulfonylcarbamate);tert-butyl N-[2-(chloromethyl)prop-2-enyl]-N-methylsulfonylcarbamate;tert-butyl N-[2-[[4-[[3,5-dichloro-4-(3-chloropropoxy)phenyl]methyl]phenoxy]methyl]prop-2-enyl]-N-methylsulfonylcarbamate;1-chloro-3-iodopropane;3,5-dichloro-4-(3-chloropropoxy)aniline;4-[[3,5-dichloro-4-(3-chloropropoxy)phenyl]methyl]phenol;4-iodophenol
CID 161489503
1-amino-3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-one
CID 161088782
1-[4-[3-[3,5-dichloro-4-(3-chloropropoxy)phenyl]oxetan-3-yl]phenoxy]-3-[[dihydroxy(methyl)-λ4-sulfanyl]amino]propan-2-one
CID 153368186
N-[4-(3-chloropropoxy)phenyl]acetamide
CID 5147668
N-[3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]anilino]-2-oxopropyl]methanesulfonamide
CID 151308740
1-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-4-methylpentan-2-one
CID 158661519
4-butoxy-3,5-dichloro-N-(3,4-dichlorophenyl)benzamide
CID 18848325
2-(4-anilinophenoxy)-N-[3-chloro-4-(difluoromethoxy)phenyl]acetamide
CID 4845291
2-[3,5-dichloro-4-(2-methoxyethoxy)anilino]benzoic acid
CID 11602849
N-(4-bromo-3-chlorophenyl)-2-(N-methylsulfonyl-4-propoxyanilino)acetamide
CID 30270464
N-(3-chloro-4-fluorophenyl)-2-(N-methylsulfonyl-4-propoxyanilino)acetamide
CID 30267320

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3,5-dichloro-4-(3-chloropropoxy)anilino]phenoxy]methyl]prop-2-enyl-methylsulfonylcarbamic acid?
The IUPAC name of 2-[[4-[3,5-dichloro-4-(3-chloropropoxy)anilino]phenoxy]methyl]prop-2-enyl-methylsulfonylcarbamic acid (CID 156534486) is 2-[[4-[3,5-dichloro-4-(3-chloropropoxy)anilino]phenoxy]methyl]prop-2-enyl-methylsulfonylcarbamic acid.
What is the SMILES notation for 2-[[4-[3,5-dichloro-4-(3-chloropropoxy)anilino]phenoxy]methyl]prop-2-enyl-methylsulfonylcarbamic acid?
The canonical SMILES for 2-[[4-[3,5-dichloro-4-(3-chloropropoxy)anilino]phenoxy]methyl]prop-2-enyl-methylsulfonylcarbamic acid is C=C(COc1ccc(Nc2cc(Cl)c(OCCCCl)c(Cl)c2)cc1)CN(C(=O)O)S(C)(=O)=O.
What is the InChIKey of 2-[[4-[3,5-dichloro-4-(3-chloropropoxy)anilino]phenoxy]methyl]prop-2-enyl-methylsulfonylcarbamic acid?
The InChIKey is WZVHBEZPNXPOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl3N2O6S/c1-14(12-26(21(27)28)33(2,29)30)13-32-17-6-4-15(5-7-17)25-16-10-18(23)20(19(24)11-16)31-9-3-8-22/h4-7,10-11,25H,1,3,8-9,12-13H2,2H3,(H,27,28).
What are the key properties of 2-[[4-[3,5-dichloro-4-(3-chloropropoxy)anilino]phenoxy]methyl]prop-2-enyl-methylsulfonylcarbamic acid?
2-[[4-[3,5-dichloro-4-(3-chloropropoxy)anilino]phenoxy]methyl]prop-2-enyl-methylsulfonylcarbamic acid has a molecular weight of 537.85 g/mol, XLogP of 5.62, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3,5-dichloro-4-(3-chloropropoxy)anilino]phenoxy]methyl]prop-2-enyl-methylsulfonylcarbamic acid is sourced from PubChem (CID 156534486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).