ethyl N-[2-[[3-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate

C23H22FN3O6S2 — CID 121042221

IUPACethyl N-[2-[[3-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1c(NC(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)sc(C)c1C
InChIInChI=1S/C23H22FN3O6S2/c1-4-33-23(30)26-21(29)19-13(2)14(3)34-22(19)25-20(28)15-6-5-7-17(12-15)27-35(31,32)18-10-8-16(24)9-11-18/h5-12,27H,4H2,1-3H3,(H,25,28)(H,26,29,30)
InChIKeyFJXMJRULJIAQBR-UHFFFAOYSA-N
MW519.58 g/mol
LogP4.44
Rot. Bonds7

About ethyl N-[2-[[3-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate

ethyl N-[2-[[3-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate (PubChem CID 121042221) has the molecular formula C23H22FN3O6S2 and a molecular weight of 519.58 g/mol. Its IUPAC name is ethyl N-[2-[[3-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[[3-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate
PubChem CID121042221
Molecular FormulaC23H22FN3O6S2
Molecular Weight519.58 g/mol
Exact Mass519.09
IUPAC Nameethyl N-[2-[[3-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1c(NC(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)sc(C)c1C
InChIInChI=1S/C23H22FN3O6S2/c1-4-33-23(30)26-21(29)19-13(2)14(3)34-22(19)25-20(28)15-6-5-7-17(12-15)27-35(31,32)18-10-8-16(24)9-11-18/h5-12,27H,4H2,1-3H3,(H,25,28)(H,26,29,30)
InChIKeyFJXMJRULJIAQBR-UHFFFAOYSA-N
XLogP4.44
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.58
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl N-[2-[[3-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 121042231
ethyl 5-[[3-(benzenesulfonamido)benzoyl]amino]-4-(ethoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate
CID 121041825
ethyl N-[4,5-dimethyl-2-[[4-[(4-methylphenyl)sulfonylamino]benzoyl]amino]thiophene-3-carbonyl]carbamate
CID 121044244
ethyl N-[2-[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate
CID 121045099
ethyl N-[2-[(3-ethylsulfonylbenzoyl)amino]-4,5-dimethylthiophene-3-carbonyl]carbamate
CID 16822972
ethyl N-[2-[[2-(benzenesulfonamido)benzoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate
CID 121040768
2-[[3-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18575759
ethyl 2-[(4-fluorophenyl)sulfonylamino]-4,5-dimethylthiophene-3-carboxylate
CID 1247869
ethyl 4-(ethoxycarbonylcarbamoyl)-5-[(3-ethylsulfonylbenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 41044258
3-[(3-fluoro-4-methylphenyl)sulfonylamino]-N-(4-fluorophenyl)benzamide
CID 9416278
methyl N-[6-methyl-2-[[3-[(4-methylphenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 121042632
ethyl N-[2-[[4-(benzenesulfonamido)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate
CID 121043857

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[[3-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate?
The IUPAC name of ethyl N-[2-[[3-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate (CID 121042221) is ethyl N-[2-[[3-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate.
What is the SMILES notation for ethyl N-[2-[[3-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate?
The canonical SMILES for ethyl N-[2-[[3-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate is CCOC(=O)NC(=O)c1c(NC(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)sc(C)c1C.
What is the InChIKey of ethyl N-[2-[[3-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate?
The InChIKey is FJXMJRULJIAQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O6S2/c1-4-33-23(30)26-21(29)19-13(2)14(3)34-22(19)25-20(28)15-6-5-7-17(12-15)27-35(31,32)18-10-8-16(24)9-11-18/h5-12,27H,4H2,1-3H3,(H,25,28)(H,26,29,30).
What are the key properties of ethyl N-[2-[[3-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate?
ethyl N-[2-[[3-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate has a molecular weight of 519.58 g/mol, XLogP of 4.44, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[[3-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate is sourced from PubChem (CID 121042221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).