(4-chloro-3-ethylphenyl) 5-(2-acetamidoethyl)thiophene-2-sulfonate

C16H18ClNO4S2 — CID 60561272

IUPAC(4-chloro-3-ethylphenyl) 5-(2-acetamidoethyl)thiophene-2-sulfonate
SMILESCCc1cc(OS(=O)(=O)c2ccc(CCNC(C)=O)s2)ccc1Cl
InChIInChI=1S/C16H18ClNO4S2/c1-3-12-10-13(4-6-15(12)17)22-24(20,21)16-7-5-14(23-16)8-9-18-11(2)19/h4-7,10H,3,8-9H2,1-2H3,(H,18,19)
InChIKeyMSQLCPXILUTNHL-UHFFFAOYSA-N
MW387.91 g/mol
LogP3.41
Rot. Bonds7

About (4-chloro-3-ethylphenyl) 5-(2-acetamidoethyl)thiophene-2-sulfonate

(4-chloro-3-ethylphenyl) 5-(2-acetamidoethyl)thiophene-2-sulfonate (PubChem CID 60561272) has the molecular formula C16H18ClNO4S2 and a molecular weight of 387.91 g/mol. Its IUPAC name is (4-chloro-3-ethylphenyl) 5-(2-acetamidoethyl)thiophene-2-sulfonate.

Molecular Properties

Compound Name(4-chloro-3-ethylphenyl) 5-(2-acetamidoethyl)thiophene-2-sulfonate
PubChem CID60561272
Molecular FormulaC16H18ClNO4S2
Molecular Weight387.91 g/mol
Exact Mass387.04
IUPAC Name(4-chloro-3-ethylphenyl) 5-(2-acetamidoethyl)thiophene-2-sulfonate
SMILESCCc1cc(OS(=O)(=O)c2ccc(CCNC(C)=O)s2)ccc1Cl
InChIInChI=1S/C16H18ClNO4S2/c1-3-12-10-13(4-6-15(12)17)22-24(20,21)16-7-5-14(23-16)8-9-18-11(2)19/h4-7,10H,3,8-9H2,1-2H3,(H,18,19)
InChIKeyMSQLCPXILUTNHL-UHFFFAOYSA-N
XLogP3.41
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 53.41
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

(4-chloro-5-methyl-2-propan-2-ylphenyl) 5-(2-acetamidoethyl)thiophene-2-sulfonate
CID 60560982
(4-methylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate
CID 39792029
(4-cyclohexylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate
CID 39794571
N-[2-[5-[(3,5-dimethylphenyl)sulfamoyl]thiophen-2-yl]ethyl]acetamide
CID 47068610
N-[2-[5-[methyl(pentan-3-yl)sulfamoyl]thiophen-2-yl]ethyl]acetamide
CID 47068796
2-acetamido-N-[2-(5-sulfamoylthiophen-2-yl)ethyl]acetamide
CID 61128464
N-[2-[5-[2-(2-methoxyethylamino)ethylsulfamoyl]thiophen-2-yl]ethyl]acetamide
CID 120717361
methyl N-[2-[5-[(4-ethylphenyl)sulfamoyl]thiophen-2-yl]ethyl]carbamate
CID 119045359
N-[2-[5-[2-(2-methoxyethylamino)ethylsulfamoyl]thiophen-2-yl]ethyl]acetamide;hydrochloride
CID 120717360
N-[2-[5-[[1-(aminomethyl)cyclopentyl]sulfamoyl]thiophen-2-yl]ethyl]acetamide;hydrochloride
CID 119980807
N-[2-[5-[benzyl-(3-methylphenyl)sulfamoyl]thiophen-2-yl]ethyl]acetamide
CID 60561216
N-[2-[5-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]ethyl]acetamide
CID 119987630

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-ethylphenyl) 5-(2-acetamidoethyl)thiophene-2-sulfonate?
The IUPAC name of (4-chloro-3-ethylphenyl) 5-(2-acetamidoethyl)thiophene-2-sulfonate (CID 60561272) is (4-chloro-3-ethylphenyl) 5-(2-acetamidoethyl)thiophene-2-sulfonate.
What is the SMILES notation for (4-chloro-3-ethylphenyl) 5-(2-acetamidoethyl)thiophene-2-sulfonate?
The canonical SMILES for (4-chloro-3-ethylphenyl) 5-(2-acetamidoethyl)thiophene-2-sulfonate is CCc1cc(OS(=O)(=O)c2ccc(CCNC(C)=O)s2)ccc1Cl.
What is the InChIKey of (4-chloro-3-ethylphenyl) 5-(2-acetamidoethyl)thiophene-2-sulfonate?
The InChIKey is MSQLCPXILUTNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO4S2/c1-3-12-10-13(4-6-15(12)17)22-24(20,21)16-7-5-14(23-16)8-9-18-11(2)19/h4-7,10H,3,8-9H2,1-2H3,(H,18,19).
What are the key properties of (4-chloro-3-ethylphenyl) 5-(2-acetamidoethyl)thiophene-2-sulfonate?
(4-chloro-3-ethylphenyl) 5-(2-acetamidoethyl)thiophene-2-sulfonate has a molecular weight of 387.91 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-ethylphenyl) 5-(2-acetamidoethyl)thiophene-2-sulfonate is sourced from PubChem (CID 60561272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).