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

C23H22ClN3O6S2 — CID 121045099

IUPACethyl N-[2-[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1c(NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)sc(C)c1C
InChIInChI=1S/C23H22ClN3O6S2/c1-4-33-23(30)26-21(29)19-13(2)14(3)34-22(19)25-20(28)15-5-9-17(10-6-15)27-35(31,32)18-11-7-16(24)8-12-18/h5-12,27H,4H2,1-3H3,(H,25,28)(H,26,29,30)
InChIKeyYRTFSACAXKRRIY-UHFFFAOYSA-N
MW536.03 g/mol
LogP4.96
Rot. Bonds7

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

ethyl N-[2-[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate (PubChem CID 121045099) has the molecular formula C23H22ClN3O6S2 and a molecular weight of 536.03 g/mol. Its IUPAC name is ethyl N-[2-[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate
PubChem CID121045099
Molecular FormulaC23H22ClN3O6S2
Molecular Weight536.03 g/mol
Exact Mass535.06
IUPAC Nameethyl N-[2-[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1c(NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)sc(C)c1C
InChIInChI=1S/C23H22ClN3O6S2/c1-4-33-23(30)26-21(29)19-13(2)14(3)34-22(19)25-20(28)15-5-9-17(10-6-15)27-35(31,32)18-11-7-16(24)8-12-18/h5-12,27H,4H2,1-3H3,(H,25,28)(H,26,29,30)
InChIKeyYRTFSACAXKRRIY-UHFFFAOYSA-N
XLogP4.96
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.03
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl N-[4,5-dimethyl-2-[[4-[(4-methylphenyl)sulfonylamino]benzoyl]amino]thiophene-3-carbonyl]carbamate
CID 121044244
ethyl N-[2-[[3-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate
CID 121042221
ethyl N-[2-[[4-(benzenesulfonamido)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate
CID 121043857
ethyl N-[2-[[2-(benzenesulfonamido)benzoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate
CID 121040768
ethyl 2-[(4-chlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 587143
ethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4-(ethoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate
CID 121041239
ethyl N-[2-[(3-ethylsulfonylbenzoyl)amino]-4,5-dimethylthiophene-3-carbonyl]carbamate
CID 16822972
ethyl N-[2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 121045520
ethyl 5-[[3-(benzenesulfonamido)benzoyl]amino]-4-(ethoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate
CID 121041825
ethyl N-[2-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate
CID 121041243
N-(4-chlorophenyl)-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 7720348
4-[(4-chlorophenyl)sulfamoyl]-N-(4-methylphenyl)benzamide
CID 9411666

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate?
The IUPAC name of ethyl N-[2-[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate (CID 121045099) is ethyl N-[2-[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate.
What is the SMILES notation for ethyl N-[2-[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate?
The canonical SMILES for ethyl N-[2-[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate is CCOC(=O)NC(=O)c1c(NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)sc(C)c1C.
What is the InChIKey of ethyl N-[2-[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate?
The InChIKey is YRTFSACAXKRRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O6S2/c1-4-33-23(30)26-21(29)19-13(2)14(3)34-22(19)25-20(28)15-5-9-17(10-6-15)27-35(31,32)18-11-7-16(24)8-12-18/h5-12,27H,4H2,1-3H3,(H,25,28)(H,26,29,30).
What are the key properties of ethyl N-[2-[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate?
ethyl N-[2-[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate has a molecular weight of 536.03 g/mol, XLogP of 4.96, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate is sourced from PubChem (CID 121045099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).