4-[4-[[2-(3-chlorophenoxy)acetyl]amino]phenyl]benzenesulfinate

C20H15ClNO4S- — CID 59334768

IUPAC4-[4-[[2-(3-chlorophenoxy)acetyl]amino]phenyl]benzenesulfinate
SMILESO=C(COc1cccc(Cl)c1)Nc1ccc(-c2ccc(S(=O)[O-])cc2)cc1
InChIInChI=1S/C20H16ClNO4S/c21-16-2-1-3-18(12-16)26-13-20(23)22-17-8-4-14(5-9-17)15-6-10-19(11-7-15)27(24)25/h1-12H,13H2,(H,22,23)(H,24,25)/p-1
InChIKeyOHHQAGNFAYHGLW-UHFFFAOYSA-M
MW400.86 g/mol
LogP4.26
Rot. Bonds6

About 4-[4-[[2-(3-chlorophenoxy)acetyl]amino]phenyl]benzenesulfinate

4-[4-[[2-(3-chlorophenoxy)acetyl]amino]phenyl]benzenesulfinate (PubChem CID 59334768) has the molecular formula C20H15ClNO4S- and a molecular weight of 400.86 g/mol. Its IUPAC name is 4-[4-[[2-(3-chlorophenoxy)acetyl]amino]phenyl]benzenesulfinate.

Molecular Properties

Compound Name4-[4-[[2-(3-chlorophenoxy)acetyl]amino]phenyl]benzenesulfinate
PubChem CID59334768
Molecular FormulaC20H15ClNO4S-
Molecular Weight400.86 g/mol
Exact Mass400.04
IUPAC Name4-[4-[[2-(3-chlorophenoxy)acetyl]amino]phenyl]benzenesulfinate
SMILESO=C(COc1cccc(Cl)c1)Nc1ccc(-c2ccc(S(=O)[O-])cc2)cc1
InChIInChI=1S/C20H16ClNO4S/c21-16-2-1-3-18(12-16)26-13-20(23)22-17-8-4-14(5-9-17)15-6-10-19(11-7-15)27(24)25/h1-12H,13H2,(H,22,23)(H,24,25)/p-1
InChIKeyOHHQAGNFAYHGLW-UHFFFAOYSA-M
XLogP4.26
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chlorophenoxy)-N-[4-(difluoromethoxy)phenyl]acetamide
CID 7858810
2-(3-chlorophenoxy)-N-[4-(dimethylsulfamoyl)phenyl]acetamide
CID 2632951
N-(4-chlorophenyl)-2-(3-ethoxyphenoxy)acetamide
CID 112977797
2-(3-chlorophenoxy)-N-[4-(phenylsulfamoyl)phenyl]acetamide
CID 24638123
N-(4-amino-3-bromophenyl)-2-(3-chlorophenoxy)acetamide
CID 82862294
2-(3-chlorophenoxy)-N-(4-fluoro-3-nitrophenyl)acetamide
CID 26696782
N-[3-(bromomethyl)phenyl]-2-(3-chlorophenoxy)acetamide
CID 114307192
2-(3-chlorophenoxy)-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)acetamide
CID 40723393
4-(4-aminophenyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-(3-chlorophenoxy)-N-[4-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]phenyl]acetamide
CID 159612874
2-(3-chlorophenoxy)-N-(2-phenylphenyl)acetamide
CID 7818854
1-[[2-(3-chlorophenoxy)acetyl]amino]-3-phenylthiourea
CID 972409
3-chloro-N-[4-[[2-(4-methylphenoxy)acetyl]amino]phenyl]benzamide
CID 4674584

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(3-chlorophenoxy)acetyl]amino]phenyl]benzenesulfinate?
The IUPAC name of 4-[4-[[2-(3-chlorophenoxy)acetyl]amino]phenyl]benzenesulfinate (CID 59334768) is 4-[4-[[2-(3-chlorophenoxy)acetyl]amino]phenyl]benzenesulfinate.
What is the SMILES notation for 4-[4-[[2-(3-chlorophenoxy)acetyl]amino]phenyl]benzenesulfinate?
The canonical SMILES for 4-[4-[[2-(3-chlorophenoxy)acetyl]amino]phenyl]benzenesulfinate is O=C(COc1cccc(Cl)c1)Nc1ccc(-c2ccc(S(=O)[O-])cc2)cc1.
What is the InChIKey of 4-[4-[[2-(3-chlorophenoxy)acetyl]amino]phenyl]benzenesulfinate?
The InChIKey is OHHQAGNFAYHGLW-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H16ClNO4S/c21-16-2-1-3-18(12-16)26-13-20(23)22-17-8-4-14(5-9-17)15-6-10-19(11-7-15)27(24)25/h1-12H,13H2,(H,22,23)(H,24,25)/p-1.
What are the key properties of 4-[4-[[2-(3-chlorophenoxy)acetyl]amino]phenyl]benzenesulfinate?
4-[4-[[2-(3-chlorophenoxy)acetyl]amino]phenyl]benzenesulfinate has a molecular weight of 400.86 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(3-chlorophenoxy)acetyl]amino]phenyl]benzenesulfinate is sourced from PubChem (CID 59334768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).