(4-chloro-5-methyl-2-propan-2-ylphenyl) 5-(2-acetamidoethyl)thiophene-2-sulfonate

C18H22ClNO4S2 — CID 60560982

IUPAC(4-chloro-5-methyl-2-propan-2-ylphenyl) 5-(2-acetamidoethyl)thiophene-2-sulfonate
SMILESCC(=O)NCCc1ccc(S(=O)(=O)Oc2cc(C)c(Cl)cc2C(C)C)s1
InChIInChI=1S/C18H22ClNO4S2/c1-11(2)15-10-16(19)12(3)9-17(15)24-26(22,23)18-6-5-14(25-18)7-8-20-13(4)21/h5-6,9-11H,7-8H2,1-4H3,(H,20,21)
InChIKeyCUENKURNWSOQKB-UHFFFAOYSA-N
MW415.96 g/mol
LogP4.28
Rot. Bonds7

About (4-chloro-5-methyl-2-propan-2-ylphenyl) 5-(2-acetamidoethyl)thiophene-2-sulfonate

(4-chloro-5-methyl-2-propan-2-ylphenyl) 5-(2-acetamidoethyl)thiophene-2-sulfonate (PubChem CID 60560982) has the molecular formula C18H22ClNO4S2 and a molecular weight of 415.96 g/mol. Its IUPAC name is (4-chloro-5-methyl-2-propan-2-ylphenyl) 5-(2-acetamidoethyl)thiophene-2-sulfonate.

Molecular Properties

Compound Name(4-chloro-5-methyl-2-propan-2-ylphenyl) 5-(2-acetamidoethyl)thiophene-2-sulfonate
PubChem CID60560982
Molecular FormulaC18H22ClNO4S2
Molecular Weight415.96 g/mol
Exact Mass415.07
IUPAC Name(4-chloro-5-methyl-2-propan-2-ylphenyl) 5-(2-acetamidoethyl)thiophene-2-sulfonate
SMILESCC(=O)NCCc1ccc(S(=O)(=O)Oc2cc(C)c(Cl)cc2C(C)C)s1
InChIInChI=1S/C18H22ClNO4S2/c1-11(2)15-10-16(19)12(3)9-17(15)24-26(22,23)18-6-5-14(25-18)7-8-20-13(4)21/h5-6,9-11H,7-8H2,1-4H3,(H,20,21)
InChIKeyCUENKURNWSOQKB-UHFFFAOYSA-N
XLogP4.28
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.96
LogP ≤ 54.28
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-3-ethylphenyl) 5-(2-acetamidoethyl)thiophene-2-sulfonate
CID 60561272
(4-chloro-5-methyl-2-propan-2-ylphenyl) 4-(methylcarbamoyl)benzenesulfonate
CID 27300615
N-[2-[5-[(3,5-dimethylphenyl)sulfamoyl]thiophen-2-yl]ethyl]acetamide
CID 47068610
(4-methylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate
CID 39792029
N-[2-[5-[methyl(pentan-3-yl)sulfamoyl]thiophen-2-yl]ethyl]acetamide
CID 47068796
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 24526591
N-[2-[5-[[(1R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]sulfamoyl]thiophen-2-yl]ethyl]acetamide
CID 95786955
5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]thiophene-2-carboxylic acid
CID 19620547
N-[2-(5-chloro-4-methoxy-2-methylphenyl)ethyl]acetamide
CID 110788808
N-[2-(3-chloro-4-methylphenyl)ethyl]acetamide
CID 177417745
N-(2-acetamidoethyl)-4-methoxy-2-methyl-5-propan-2-ylbenzamide
CID 110761820
2-acetamido-N-[2-(5-sulfamoylthiophen-2-yl)ethyl]acetamide
CID 61128464

Frequently Asked Questions

What is the IUPAC name of (4-chloro-5-methyl-2-propan-2-ylphenyl) 5-(2-acetamidoethyl)thiophene-2-sulfonate?
The IUPAC name of (4-chloro-5-methyl-2-propan-2-ylphenyl) 5-(2-acetamidoethyl)thiophene-2-sulfonate (CID 60560982) is (4-chloro-5-methyl-2-propan-2-ylphenyl) 5-(2-acetamidoethyl)thiophene-2-sulfonate.
What is the SMILES notation for (4-chloro-5-methyl-2-propan-2-ylphenyl) 5-(2-acetamidoethyl)thiophene-2-sulfonate?
The canonical SMILES for (4-chloro-5-methyl-2-propan-2-ylphenyl) 5-(2-acetamidoethyl)thiophene-2-sulfonate is CC(=O)NCCc1ccc(S(=O)(=O)Oc2cc(C)c(Cl)cc2C(C)C)s1.
What is the InChIKey of (4-chloro-5-methyl-2-propan-2-ylphenyl) 5-(2-acetamidoethyl)thiophene-2-sulfonate?
The InChIKey is CUENKURNWSOQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO4S2/c1-11(2)15-10-16(19)12(3)9-17(15)24-26(22,23)18-6-5-14(25-18)7-8-20-13(4)21/h5-6,9-11H,7-8H2,1-4H3,(H,20,21).
What are the key properties of (4-chloro-5-methyl-2-propan-2-ylphenyl) 5-(2-acetamidoethyl)thiophene-2-sulfonate?
(4-chloro-5-methyl-2-propan-2-ylphenyl) 5-(2-acetamidoethyl)thiophene-2-sulfonate has a molecular weight of 415.96 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-5-methyl-2-propan-2-ylphenyl) 5-(2-acetamidoethyl)thiophene-2-sulfonate is sourced from PubChem (CID 60560982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).