methyl 3-[[2-(butylamino)-5-sulfamoylphenyl]sulfamoyl]thiophene-2-carboxylate

C16H21N3O6S3 — CID 55488459

IUPACmethyl 3-[[2-(butylamino)-5-sulfamoylphenyl]sulfamoyl]thiophene-2-carboxylate
SMILESCCCCNc1ccc(S(N)(=O)=O)cc1NS(=O)(=O)c1ccsc1C(=O)OC
InChIInChI=1S/C16H21N3O6S3/c1-3-4-8-18-12-6-5-11(27(17,21)22)10-13(12)19-28(23,24)14-7-9-26-15(14)16(20)25-2/h5-7,9-10,18-19H,3-4,8H2,1-2H3,(H2,17,21,22)
InChIKeyMKZMNSSWPQFEQO-UHFFFAOYSA-N
MW447.56 g/mol
LogP2.19
Rot. Bonds9

About methyl 3-[[2-(butylamino)-5-sulfamoylphenyl]sulfamoyl]thiophene-2-carboxylate

methyl 3-[[2-(butylamino)-5-sulfamoylphenyl]sulfamoyl]thiophene-2-carboxylate (PubChem CID 55488459) has the molecular formula C16H21N3O6S3 and a molecular weight of 447.56 g/mol. Its IUPAC name is methyl 3-[[2-(butylamino)-5-sulfamoylphenyl]sulfamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(butylamino)-5-sulfamoylphenyl]sulfamoyl]thiophene-2-carboxylate
PubChem CID55488459
Molecular FormulaC16H21N3O6S3
Molecular Weight447.56 g/mol
Exact Mass447.06
IUPAC Namemethyl 3-[[2-(butylamino)-5-sulfamoylphenyl]sulfamoyl]thiophene-2-carboxylate
SMILESCCCCNc1ccc(S(N)(=O)=O)cc1NS(=O)(=O)c1ccsc1C(=O)OC
InChIInChI=1S/C16H21N3O6S3/c1-3-4-8-18-12-6-5-11(27(17,21)22)10-13(12)19-28(23,24)14-7-9-26-15(14)16(20)25-2/h5-7,9-10,18-19H,3-4,8H2,1-2H3,(H2,17,21,22)
InChIKeyMKZMNSSWPQFEQO-UHFFFAOYSA-N
XLogP2.19
TPSA144.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[[2-(butylamino)-5-sulfamoylphenyl]sulfamoyl]benzene-1,4-dicarboxylate
CID 55488153
4-(butylamino)-3-[(4-tert-butylphenyl)sulfonylamino]benzenesulfonamide
CID 55487998
4-(butylamino)-3-[(3-methylphenyl)sulfonylamino]benzenesulfonamide
CID 47784526
4-(butylamino)-3-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 55488154
methyl 3-(hexylsulfamoyl)thiophene-2-carboxylate;molecular hydrogen;propane
CID 142506326
methyl 3-[[2-[(1-methoxy-1-oxohexan-2-yl)amino]-2-oxoethyl]sulfamoyl]thiophene-2-carboxylate
CID 3699579
methyl 3-[(5-amino-2-fluorophenyl)sulfamoyl]thiophene-2-carboxylate
CID 43604954
methyl 3-(3-aminopropylsulfamoyl)thiophene-2-carboxylate
CID 43605768
methyl 3-[(3,4-dimethylphenyl)sulfamoyl]thiophene-2-carboxylate
CID 5069019
methyl 3-(2-aminoethylsulfamoyl)thiophene-2-carboxylate
CID 43603472
methyl 3-[(2-iodophenyl)sulfamoyl]thiophene-2-carboxylate
CID 35857830
methyl 3-[(4-bromophenyl)sulfamoyl]thiophene-2-carboxylate
CID 16832158

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(butylamino)-5-sulfamoylphenyl]sulfamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-(butylamino)-5-sulfamoylphenyl]sulfamoyl]thiophene-2-carboxylate (CID 55488459) is methyl 3-[[2-(butylamino)-5-sulfamoylphenyl]sulfamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(butylamino)-5-sulfamoylphenyl]sulfamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(butylamino)-5-sulfamoylphenyl]sulfamoyl]thiophene-2-carboxylate is CCCCNc1ccc(S(N)(=O)=O)cc1NS(=O)(=O)c1ccsc1C(=O)OC.
What is the InChIKey of methyl 3-[[2-(butylamino)-5-sulfamoylphenyl]sulfamoyl]thiophene-2-carboxylate?
The InChIKey is MKZMNSSWPQFEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O6S3/c1-3-4-8-18-12-6-5-11(27(17,21)22)10-13(12)19-28(23,24)14-7-9-26-15(14)16(20)25-2/h5-7,9-10,18-19H,3-4,8H2,1-2H3,(H2,17,21,22).
What are the key properties of methyl 3-[[2-(butylamino)-5-sulfamoylphenyl]sulfamoyl]thiophene-2-carboxylate?
methyl 3-[[2-(butylamino)-5-sulfamoylphenyl]sulfamoyl]thiophene-2-carboxylate has a molecular weight of 447.56 g/mol, XLogP of 2.19, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(butylamino)-5-sulfamoylphenyl]sulfamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 55488459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).