methyl 4-[[4-[[(2S)-butan-2-yl]sulfamoyl]benzoyl]amino]thiane-4-carboxylate

C18H26N2O5S2 — CID 97095748

IUPACmethyl 4-[[4-[[(2S)-butan-2-yl]sulfamoyl]benzoyl]amino]thiane-4-carboxylate
SMILESCC[C@H](C)NS(=O)(=O)c1ccc(C(=O)NC2(C(=O)OC)CCSCC2)cc1
InChIInChI=1S/C18H26N2O5S2/c1-4-13(2)20-27(23,24)15-7-5-14(6-8-15)16(21)19-18(17(22)25-3)9-11-26-12-10-18/h5-8,13,20H,4,9-12H2,1-3H3,(H,19,21)/t13-/m0/s1
InChIKeyKRJVVQQQQJWMPC-ZDUSSCGKSA-N
MW414.55 g/mol
LogP1.93
Rot. Bonds7

About methyl 4-[[4-[[(2S)-butan-2-yl]sulfamoyl]benzoyl]amino]thiane-4-carboxylate

methyl 4-[[4-[[(2S)-butan-2-yl]sulfamoyl]benzoyl]amino]thiane-4-carboxylate (PubChem CID 97095748) has the molecular formula C18H26N2O5S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is methyl 4-[[4-[[(2S)-butan-2-yl]sulfamoyl]benzoyl]amino]thiane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-[[(2S)-butan-2-yl]sulfamoyl]benzoyl]amino]thiane-4-carboxylate
PubChem CID97095748
Molecular FormulaC18H26N2O5S2
Molecular Weight414.55 g/mol
Exact Mass414.13
IUPAC Namemethyl 4-[[4-[[(2S)-butan-2-yl]sulfamoyl]benzoyl]amino]thiane-4-carboxylate
SMILESCC[C@H](C)NS(=O)(=O)c1ccc(C(=O)NC2(C(=O)OC)CCSCC2)cc1
InChIInChI=1S/C18H26N2O5S2/c1-4-13(2)20-27(23,24)15-7-5-14(6-8-15)16(21)19-18(17(22)25-3)9-11-26-12-10-18/h5-8,13,20H,4,9-12H2,1-3H3,(H,19,21)/t13-/m0/s1
InChIKeyKRJVVQQQQJWMPC-ZDUSSCGKSA-N
XLogP1.93
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[4-[[(2S)-butan-2-yl]sulfamoyl]benzoyl]amino]thiane-4-carboxylate with MolForge

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Related Compounds

methyl 4-(butan-2-ylsulfamoyl)benzoate
CID 60681168
N-[(2R)-butan-2-yl]-4-[[(4-ethoxybenzoyl)amino]carbamoyl]benzenesulfonamide
CID 9492699
4-(benzamidocarbamoyl)-N-butan-2-ylbenzenesulfonamide
CID 46651946
4-(butan-2-ylsulfamoyl)-N-[2-(2-methoxyethoxy)ethyl]benzamide
CID 55685376
2-[[4-(butan-2-ylsulfamoyl)benzoyl]amino]propanoic acid
CID 119224939
4-[[(2R)-butan-2-yl]sulfamoyl]-N-cyclopentylbenzamide
CID 9214369
N-butan-2-yl-4-(propan-2-ylsulfamoyl)benzamide
CID 51160695
4-(butan-2-ylsulfamoyl)-N-(2,4-dioxoimidazolidin-1-yl)benzamide
CID 55520259
4-[[(2R)-butan-2-yl]sulfamoyl]-N-phenylbenzamide
CID 9340944
dimethyl 1-[(4-ethylsulfonylbenzoyl)amino]cyclohexane-1,4-dicarboxylate
CID 75439917
4-[[(2R)-butan-2-yl]sulfamoyl]-N-(4-methylcyclohexyl)benzamide
CID 39032121
N-[4-(butan-2-ylsulfamoyl)phenyl]-4-propoxybenzamide
CID 17160202

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[[(2S)-butan-2-yl]sulfamoyl]benzoyl]amino]thiane-4-carboxylate?
The IUPAC name of methyl 4-[[4-[[(2S)-butan-2-yl]sulfamoyl]benzoyl]amino]thiane-4-carboxylate (CID 97095748) is methyl 4-[[4-[[(2S)-butan-2-yl]sulfamoyl]benzoyl]amino]thiane-4-carboxylate.
What is the SMILES notation for methyl 4-[[4-[[(2S)-butan-2-yl]sulfamoyl]benzoyl]amino]thiane-4-carboxylate?
The canonical SMILES for methyl 4-[[4-[[(2S)-butan-2-yl]sulfamoyl]benzoyl]amino]thiane-4-carboxylate is CC[C@H](C)NS(=O)(=O)c1ccc(C(=O)NC2(C(=O)OC)CCSCC2)cc1.
What is the InChIKey of methyl 4-[[4-[[(2S)-butan-2-yl]sulfamoyl]benzoyl]amino]thiane-4-carboxylate?
The InChIKey is KRJVVQQQQJWMPC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H26N2O5S2/c1-4-13(2)20-27(23,24)15-7-5-14(6-8-15)16(21)19-18(17(22)25-3)9-11-26-12-10-18/h5-8,13,20H,4,9-12H2,1-3H3,(H,19,21)/t13-/m0/s1.
What are the key properties of methyl 4-[[4-[[(2S)-butan-2-yl]sulfamoyl]benzoyl]amino]thiane-4-carboxylate?
methyl 4-[[4-[[(2S)-butan-2-yl]sulfamoyl]benzoyl]amino]thiane-4-carboxylate has a molecular weight of 414.55 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[[(2S)-butan-2-yl]sulfamoyl]benzoyl]amino]thiane-4-carboxylate is sourced from PubChem (CID 97095748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).