(4-acetamidophenyl) 5-chloro-2-methoxybenzenesulfonate

C15H14ClNO5S — CID 3126374

IUPAC(4-acetamidophenyl) 5-chloro-2-methoxybenzenesulfonate
SMILESCOc1ccc(Cl)cc1S(=O)(=O)Oc1ccc(NC(C)=O)cc1
InChIInChI=1S/C15H14ClNO5S/c1-10(18)17-12-4-6-13(7-5-12)22-23(19,20)15-9-11(16)3-8-14(15)21-2/h3-9H,1-2H3,(H,17,18)
InChIKeySPLVWFRJVIPGGS-UHFFFAOYSA-N
MW355.80 g/mol
LogP3.07
Rot. Bonds5

About (4-acetamidophenyl) 5-chloro-2-methoxybenzenesulfonate

(4-acetamidophenyl) 5-chloro-2-methoxybenzenesulfonate (PubChem CID 3126374) has the molecular formula C15H14ClNO5S and a molecular weight of 355.80 g/mol. Its IUPAC name is (4-acetamidophenyl) 5-chloro-2-methoxybenzenesulfonate.

Molecular Properties

Compound Name(4-acetamidophenyl) 5-chloro-2-methoxybenzenesulfonate
PubChem CID3126374
Molecular FormulaC15H14ClNO5S
Molecular Weight355.80 g/mol
Exact Mass355.03
IUPAC Name(4-acetamidophenyl) 5-chloro-2-methoxybenzenesulfonate
SMILESCOc1ccc(Cl)cc1S(=O)(=O)Oc1ccc(NC(C)=O)cc1
InChIInChI=1S/C15H14ClNO5S/c1-10(18)17-12-4-6-13(7-5-12)22-23(19,20)15-9-11(16)3-8-14(15)21-2/h3-9H,1-2H3,(H,17,18)
InChIKeySPLVWFRJVIPGGS-UHFFFAOYSA-N
XLogP3.07
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.80
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3-chlorophenyl)sulfinyl]-N-(4-methoxyphenyl)acetamide
CID 1483400
2-[(2-chlorophenyl)sulfinyl]-N-(4-methoxyphenyl)acetamide
CID 1486373
2-[(2-chlorophenyl)sulfonyl]-N-(4-methoxyphenyl)acetamide
CID 1486374
4-(Acetylamino)phenyl 4-chlorobenzenesulfonate
CID 1722138
3-{4-[(5-chloro-2-methoxyphenyl)sulfonyl]piperazin-1-yl}-N-(4-ethoxyphenyl)propanamide
CID 3238060
5-chloro-N-(4-ethoxyphenyl)-2-methoxybenzenesulfonamide
CID 802882
3-chloro-N-(4-methoxyphenyl)benzenesulfonamide
CID 889795
2-{[(4-chlorophenyl)sulfonyl]amino}-N-(4-methoxyphenyl)acetamide
CID 1006478
N-(4-chlorophenyl)sulfonyl-N-(4-methoxyphenyl)-2-methylpropanamide
CID 1242568
N~1~-(3-chloro-4-methoxyphenyl)-N~2~-(phenylsulfonyl)glycinamide
CID 2193164
3-{4-[(5-chloro-2-methoxyphenyl)sulfonyl]piperazin-1-yl}-N-(4-methoxyphenyl)propanamide
CID 3236122
2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-[4-(diethylamino)phenyl]acetamide
CID 9550215

Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl) 5-chloro-2-methoxybenzenesulfonate?
The IUPAC name of (4-acetamidophenyl) 5-chloro-2-methoxybenzenesulfonate (CID 3126374) is (4-acetamidophenyl) 5-chloro-2-methoxybenzenesulfonate.
What is the SMILES notation for (4-acetamidophenyl) 5-chloro-2-methoxybenzenesulfonate?
The canonical SMILES for (4-acetamidophenyl) 5-chloro-2-methoxybenzenesulfonate is COc1ccc(Cl)cc1S(=O)(=O)Oc1ccc(NC(C)=O)cc1.
What is the InChIKey of (4-acetamidophenyl) 5-chloro-2-methoxybenzenesulfonate?
The InChIKey is SPLVWFRJVIPGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO5S/c1-10(18)17-12-4-6-13(7-5-12)22-23(19,20)15-9-11(16)3-8-14(15)21-2/h3-9H,1-2H3,(H,17,18).
What are the key properties of (4-acetamidophenyl) 5-chloro-2-methoxybenzenesulfonate?
(4-acetamidophenyl) 5-chloro-2-methoxybenzenesulfonate has a molecular weight of 355.80 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) 5-chloro-2-methoxybenzenesulfonate is sourced from PubChem (CID 3126374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).