methyl 3-bromo-4-[[1-(2-chloro-4-pyridinyl)-3-hydroxy-2-methylpropan-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxylate

C16H19BrClN3O5S — CID 139462795

IUPACmethyl 3-bromo-4-[[1-(2-chloro-4-pyridinyl)-3-hydroxy-2-methylpropan-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(Br)c(S(=O)(=O)NC(C)(CO)Cc2ccnc(Cl)c2)cn1C
InChIInChI=1S/C16H19BrClN3O5S/c1-16(9-22,7-10-4-5-19-12(18)6-10)20-27(24,25)11-8-21(2)14(13(11)17)15(23)26-3/h4-6,8,20,22H,7,9H2,1-3H3
InChIKeyBHDVIEKDQOZWFU-UHFFFAOYSA-N
MW480.77 g/mol
LogP1.89
Rot. Bonds7

About methyl 3-bromo-4-[[1-(2-chloro-4-pyridinyl)-3-hydroxy-2-methylpropan-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxylate

methyl 3-bromo-4-[[1-(2-chloro-4-pyridinyl)-3-hydroxy-2-methylpropan-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxylate (PubChem CID 139462795) has the molecular formula C16H19BrClN3O5S and a molecular weight of 480.77 g/mol. Its IUPAC name is methyl 3-bromo-4-[[1-(2-chloro-4-pyridinyl)-3-hydroxy-2-methylpropan-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[[1-(2-chloro-4-pyridinyl)-3-hydroxy-2-methylpropan-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxylate
PubChem CID139462795
Molecular FormulaC16H19BrClN3O5S
Molecular Weight480.77 g/mol
Exact Mass478.99
IUPAC Namemethyl 3-bromo-4-[[1-(2-chloro-4-pyridinyl)-3-hydroxy-2-methylpropan-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(Br)c(S(=O)(=O)NC(C)(CO)Cc2ccnc(Cl)c2)cn1C
InChIInChI=1S/C16H19BrClN3O5S/c1-16(9-22,7-10-4-5-19-12(18)6-10)20-27(24,25)11-8-21(2)14(13(11)17)15(23)26-3/h4-6,8,20,22H,7,9H2,1-3H3
InChIKeyBHDVIEKDQOZWFU-UHFFFAOYSA-N
XLogP1.89
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.77
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl 3-bromo-4-[[1-(2-chloro-4-pyridinyl)-3-hydroxy-2-methylpropan-2-yl]sulfamoyl]-1-methylpyrrole-2-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 3-bromo-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxylate
CID 121294844
methyl 3-bromo-4-(but-3-en-2-ylsulfamoyl)-1-methylpyrrole-2-carboxylate
CID 140762726
methyl 4-fluoro-2-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]benzoate
CID 102919553
dimethyl 2-[(2-chloro-4-pyridinyl)methyl]propanedioate
CID 103972406
3-chloro-N-(2-chloro-4-pyridinyl)-4-[[(2R)-3,3-difluorobutan-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 118302349
4-(butan-2-ylsulfamoyl)-N-(2-chloro-4-pyridinyl)-3-fluoro-1-methylpyrrole-2-carboxamide
CID 135359271
methyl 4-[[(2R)-butan-2-yl]sulfamoyl]-3-chloro-1-methylpyrrole-2-carboxylate
CID 121294803
methyl 3-chloro-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxylate
CID 118295499
3-amino-4-bromo-5-chloro-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-fluorobenzenesulfonamide
CID 103077618
(2-chloro-4-pyridinyl)methanol
CID 7062237
N-(2-chloro-4-pyridinyl)-3-fluoro-1-methyl-4-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]pyrrole-2-carboxamide
CID 118302169
N-[2-(2-chloro-4-pyridinyl)ethyl]-2-methoxyacetamide
CID 88953829

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[[1-(2-chloro-4-pyridinyl)-3-hydroxy-2-methylpropan-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 3-bromo-4-[[1-(2-chloro-4-pyridinyl)-3-hydroxy-2-methylpropan-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxylate (CID 139462795) is methyl 3-bromo-4-[[1-(2-chloro-4-pyridinyl)-3-hydroxy-2-methylpropan-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-bromo-4-[[1-(2-chloro-4-pyridinyl)-3-hydroxy-2-methylpropan-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 3-bromo-4-[[1-(2-chloro-4-pyridinyl)-3-hydroxy-2-methylpropan-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxylate is COC(=O)c1c(Br)c(S(=O)(=O)NC(C)(CO)Cc2ccnc(Cl)c2)cn1C.
What is the InChIKey of methyl 3-bromo-4-[[1-(2-chloro-4-pyridinyl)-3-hydroxy-2-methylpropan-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxylate?
The InChIKey is BHDVIEKDQOZWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrClN3O5S/c1-16(9-22,7-10-4-5-19-12(18)6-10)20-27(24,25)11-8-21(2)14(13(11)17)15(23)26-3/h4-6,8,20,22H,7,9H2,1-3H3.
What are the key properties of methyl 3-bromo-4-[[1-(2-chloro-4-pyridinyl)-3-hydroxy-2-methylpropan-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxylate?
methyl 3-bromo-4-[[1-(2-chloro-4-pyridinyl)-3-hydroxy-2-methylpropan-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxylate has a molecular weight of 480.77 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[[1-(2-chloro-4-pyridinyl)-3-hydroxy-2-methylpropan-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 139462795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).