[1-[2-chloro-5-(diethylsulfamoyl)anilino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C22H27ClN2O5S2 — CID 55320752

IUPAC[1-[2-chloro-5-(diethylsulfamoyl)anilino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)C(C)OC(=O)c2csc3c2CCCC3)c1
InChIInChI=1S/C22H27ClN2O5S2/c1-4-25(5-2)32(28,29)15-10-11-18(23)19(12-15)24-21(26)14(3)30-22(27)17-13-31-20-9-7-6-8-16(17)20/h10-14H,4-9H2,1-3H3,(H,24,26)
InChIKeyKIWMLLMIUMJVIK-UHFFFAOYSA-N
MW499.05 g/mol
LogP4.49
Rot. Bonds8

About [1-[2-chloro-5-(diethylsulfamoyl)anilino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

[1-[2-chloro-5-(diethylsulfamoyl)anilino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 55320752) has the molecular formula C22H27ClN2O5S2 and a molecular weight of 499.05 g/mol. Its IUPAC name is [1-[2-chloro-5-(diethylsulfamoyl)anilino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Name[1-[2-chloro-5-(diethylsulfamoyl)anilino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID55320752
Molecular FormulaC22H27ClN2O5S2
Molecular Weight499.05 g/mol
Exact Mass498.10
IUPAC Name[1-[2-chloro-5-(diethylsulfamoyl)anilino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)C(C)OC(=O)c2csc3c2CCCC3)c1
InChIInChI=1S/C22H27ClN2O5S2/c1-4-25(5-2)32(28,29)15-10-11-18(23)19(12-15)24-21(26)14(3)30-22(27)17-13-31-20-9-7-6-8-16(17)20/h10-14H,4-9H2,1-3H3,(H,24,26)
InChIKeyKIWMLLMIUMJVIK-UHFFFAOYSA-N
XLogP4.49
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.05
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-[2-chloro-5-(diethylsulfamoyl)anilino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

[1-(2-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 6915026
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8987717
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835273
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8987647
[1-(2-acetylanilino)-1-oxopropan-2-yl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 46629476
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 16521809
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46623429
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate
CID 2505822
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835308
N-[2-chloro-5-(diethylsulfamoyl)phenyl]-2-(2,2,2-trifluoroethoxy)propanamide
CID 78874093
[1-[2-chloro-5-(diethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-methyl-1H-indole-3-carboxylate
CID 43034077
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8987711

Frequently Asked Questions

What is the IUPAC name of [1-[2-chloro-5-(diethylsulfamoyl)anilino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of [1-[2-chloro-5-(diethylsulfamoyl)anilino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 55320752) is [1-[2-chloro-5-(diethylsulfamoyl)anilino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for [1-[2-chloro-5-(diethylsulfamoyl)anilino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for [1-[2-chloro-5-(diethylsulfamoyl)anilino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)C(C)OC(=O)c2csc3c2CCCC3)c1.
What is the InChIKey of [1-[2-chloro-5-(diethylsulfamoyl)anilino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is KIWMLLMIUMJVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O5S2/c1-4-25(5-2)32(28,29)15-10-11-18(23)19(12-15)24-21(26)14(3)30-22(27)17-13-31-20-9-7-6-8-16(17)20/h10-14H,4-9H2,1-3H3,(H,24,26).
What are the key properties of [1-[2-chloro-5-(diethylsulfamoyl)anilino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
[1-[2-chloro-5-(diethylsulfamoyl)anilino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 499.05 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-chloro-5-(diethylsulfamoyl)anilino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 55320752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).