methyl 2-[(2,5-dichlorophenyl)sulfonylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C17H17Cl2NO4S2 — CID 19579229

IUPACmethyl 2-[(2,5-dichlorophenyl)sulfonylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NS(=O)(=O)c2cc(Cl)ccc2Cl)sc2c1CCCCC2
InChIInChI=1S/C17H17Cl2NO4S2/c1-24-17(21)15-11-5-3-2-4-6-13(11)25-16(15)20-26(22,23)14-9-10(18)7-8-12(14)19/h7-9,20H,2-6H2,1H3
InChIKeyMFZFVBSRDUVINU-UHFFFAOYSA-N
MW434.37 g/mol
LogP4.91
Rot. Bonds4

About methyl 2-[(2,5-dichlorophenyl)sulfonylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

methyl 2-[(2,5-dichlorophenyl)sulfonylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 19579229) has the molecular formula C17H17Cl2NO4S2 and a molecular weight of 434.37 g/mol. Its IUPAC name is methyl 2-[(2,5-dichlorophenyl)sulfonylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2,5-dichlorophenyl)sulfonylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID19579229
Molecular FormulaC17H17Cl2NO4S2
Molecular Weight434.37 g/mol
Exact Mass433.00
IUPAC Namemethyl 2-[(2,5-dichlorophenyl)sulfonylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NS(=O)(=O)c2cc(Cl)ccc2Cl)sc2c1CCCCC2
InChIInChI=1S/C17H17Cl2NO4S2/c1-24-17(21)15-11-5-3-2-4-6-13(11)25-16(15)20-26(22,23)14-9-10(18)7-8-12(14)19/h7-9,20H,2-6H2,1H3
InChIKeyMFZFVBSRDUVINU-UHFFFAOYSA-N
XLogP4.91
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(2,5-dichlorophenyl)sulfonylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2239666
methyl 2-[(5,6-dichloro-3-pyridinyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4730911
methyl 2-[[4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126412699
methyl 2-[(4-fluoro-2-methylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 100690624
methyl 2-[[4-chloro-3-[methoxy(methyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55538571
methyl 2-[(3,4-dichlorophenyl)carbamoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4223997
ethyl 2-[[3-[(2,5-dichlorophenyl)sulfonylamino]quinoxalin-2-yl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4249169
methyl 2-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 100508121
methyl 2-[[2-(4-chlorophenyl)-2-oxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 110825242
methyl 2-[(5-chloro-2-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1282917
methyl 2-(2-chloroethylsulfonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 107650681
ethyl 2-[[4-chloro-3-[(2-methylphenyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126415584

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,5-dichlorophenyl)sulfonylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[(2,5-dichlorophenyl)sulfonylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 19579229) is methyl 2-[(2,5-dichlorophenyl)sulfonylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(2,5-dichlorophenyl)sulfonylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(2,5-dichlorophenyl)sulfonylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is COC(=O)c1c(NS(=O)(=O)c2cc(Cl)ccc2Cl)sc2c1CCCCC2.
What is the InChIKey of methyl 2-[(2,5-dichlorophenyl)sulfonylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is MFZFVBSRDUVINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NO4S2/c1-24-17(21)15-11-5-3-2-4-6-13(11)25-16(15)20-26(22,23)14-9-10(18)7-8-12(14)19/h7-9,20H,2-6H2,1H3.
What are the key properties of methyl 2-[(2,5-dichlorophenyl)sulfonylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
methyl 2-[(2,5-dichlorophenyl)sulfonylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 434.37 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,5-dichlorophenyl)sulfonylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 19579229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).