4-[4-(2-amino-2-oxoethyl)-N-sulfinoanilino]-1-(4-chloro-2-methoxyphenoxy)-2-cyanobenzene

C22H18ClN3O5S — CID 175193665

IUPAC4-[4-(2-amino-2-oxoethyl)-N-sulfinoanilino]-1-(4-chloro-2-methoxyphenoxy)-2-cyanobenzene
SMILESCOc1cc(Cl)ccc1Oc1ccc(N(c2ccc(CC(N)=O)cc2)S(=O)O)cc1C#N
InChIInChI=1S/C22H18ClN3O5S/c1-30-21-12-16(23)4-8-20(21)31-19-9-7-18(11-15(19)13-24)26(32(28)29)17-5-2-14(3-6-17)10-22(25)27/h2-9,11-12H,10H2,1H3,(H2,25,27)(H,28,29)
InChIKeyVVAPAYRYFJKPJX-UHFFFAOYSA-N
MW471.92 g/mol
LogP4.32
Rot. Bonds8

About 4-[4-(2-amino-2-oxoethyl)-N-sulfinoanilino]-1-(4-chloro-2-methoxyphenoxy)-2-cyanobenzene

4-[4-(2-amino-2-oxoethyl)-N-sulfinoanilino]-1-(4-chloro-2-methoxyphenoxy)-2-cyanobenzene (PubChem CID 175193665) has the molecular formula C22H18ClN3O5S and a molecular weight of 471.92 g/mol. Its IUPAC name is 4-[4-(2-amino-2-oxoethyl)-N-sulfinoanilino]-1-(4-chloro-2-methoxyphenoxy)-2-cyanobenzene.

Molecular Properties

Compound Name4-[4-(2-amino-2-oxoethyl)-N-sulfinoanilino]-1-(4-chloro-2-methoxyphenoxy)-2-cyanobenzene
PubChem CID175193665
Molecular FormulaC22H18ClN3O5S
Molecular Weight471.92 g/mol
Exact Mass471.07
IUPAC Name4-[4-(2-amino-2-oxoethyl)-N-sulfinoanilino]-1-(4-chloro-2-methoxyphenoxy)-2-cyanobenzene
SMILESCOc1cc(Cl)ccc1Oc1ccc(N(c2ccc(CC(N)=O)cc2)S(=O)O)cc1C#N
InChIInChI=1S/C22H18ClN3O5S/c1-30-21-12-16(23)4-8-20(21)31-19-9-7-18(11-15(19)13-24)26(32(28)29)17-5-2-14(3-6-17)10-22(25)27/h2-9,11-12H,10H2,1H3,(H2,25,27)(H,28,29)
InChIKeyVVAPAYRYFJKPJX-UHFFFAOYSA-N
XLogP4.32
TPSA125.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.92
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-[4-(hydroxymethyl)-2-methoxyphenoxy]benzonitrile
CID 107743036
4-chloro-2-[4-(hydroxymethyl)-2-methoxyphenoxy]benzonitrile
CID 107743034
2-[4-(3,4-dicyanophenoxy)phenyl]acetamide
CID 118858046
4-chloro-2-[4-(hydroxymethyl)-2-methoxyphenoxy]benzamide
CID 107743804
3-chloro-4-(4-chloro-2-methoxyphenoxy)benzamide
CID 86084993
5-chloro-2-(2-methoxy-5-nitrophenoxy)benzonitrile
CID 62493404
2-(4-ethyl-2-methoxyphenoxy)-5-methylbenzonitrile
CID 107928298
2-[2-(4-chloro-2-cyanophenoxy)phenyl]acetic acid
CID 80742621
1-(4-chloro-2-methoxyphenyl)-2-(4-chlorophenyl)ethanone
CID 63526993
4-(4-chloro-2-cyanophenoxy)benzamide
CID 62493065
2-[4-[(5-chloro-2-cyanophenoxy)methyl]phenyl]acetic acid
CID 105345008
(4-chloro-2-methoxyphenyl) carbamate
CID 130017787

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-amino-2-oxoethyl)-N-sulfinoanilino]-1-(4-chloro-2-methoxyphenoxy)-2-cyanobenzene?
The IUPAC name of 4-[4-(2-amino-2-oxoethyl)-N-sulfinoanilino]-1-(4-chloro-2-methoxyphenoxy)-2-cyanobenzene (CID 175193665) is 4-[4-(2-amino-2-oxoethyl)-N-sulfinoanilino]-1-(4-chloro-2-methoxyphenoxy)-2-cyanobenzene.
What is the SMILES notation for 4-[4-(2-amino-2-oxoethyl)-N-sulfinoanilino]-1-(4-chloro-2-methoxyphenoxy)-2-cyanobenzene?
The canonical SMILES for 4-[4-(2-amino-2-oxoethyl)-N-sulfinoanilino]-1-(4-chloro-2-methoxyphenoxy)-2-cyanobenzene is COc1cc(Cl)ccc1Oc1ccc(N(c2ccc(CC(N)=O)cc2)S(=O)O)cc1C#N.
What is the InChIKey of 4-[4-(2-amino-2-oxoethyl)-N-sulfinoanilino]-1-(4-chloro-2-methoxyphenoxy)-2-cyanobenzene?
The InChIKey is VVAPAYRYFJKPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O5S/c1-30-21-12-16(23)4-8-20(21)31-19-9-7-18(11-15(19)13-24)26(32(28)29)17-5-2-14(3-6-17)10-22(25)27/h2-9,11-12H,10H2,1H3,(H2,25,27)(H,28,29).
What are the key properties of 4-[4-(2-amino-2-oxoethyl)-N-sulfinoanilino]-1-(4-chloro-2-methoxyphenoxy)-2-cyanobenzene?
4-[4-(2-amino-2-oxoethyl)-N-sulfinoanilino]-1-(4-chloro-2-methoxyphenoxy)-2-cyanobenzene has a molecular weight of 471.92 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-amino-2-oxoethyl)-N-sulfinoanilino]-1-(4-chloro-2-methoxyphenoxy)-2-cyanobenzene is sourced from PubChem (CID 175193665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).