methyl 5-bromo-2-[[4-[4-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-ynoxy]phenyl]sulfonyl-methylamino]-3-methylbenzoate

C29H35BrN2O7S — CID 11365683

IUPACmethyl 5-bromo-2-[[4-[4-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-ynoxy]phenyl]sulfonyl-methylamino]-3-methylbenzoate
SMILESCOC(=O)c1cc(Br)cc(C)c1N(C)S(=O)(=O)c1ccc(OCC#CCN(C(=O)OC(C)(C)C)C2CCC2)cc1
InChIInChI=1S/C29H35BrN2O7S/c1-20-18-21(30)19-25(27(33)37-6)26(20)31(5)40(35,36)24-14-12-23(13-15-24)38-17-8-7-16-32(22-10-9-11-22)28(34)39-29(2,3)4/h12-15,18-19,22H,9-11,16-17H2,1-6H3
InChIKeyKNPCBXZUNZIYNT-UHFFFAOYSA-N
MW635.58 g/mol
LogP5.54
Rot. Bonds8

About methyl 5-bromo-2-[[4-[4-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-ynoxy]phenyl]sulfonyl-methylamino]-3-methylbenzoate

methyl 5-bromo-2-[[4-[4-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-ynoxy]phenyl]sulfonyl-methylamino]-3-methylbenzoate (PubChem CID 11365683) has the molecular formula C29H35BrN2O7S and a molecular weight of 635.58 g/mol. Its IUPAC name is methyl 5-bromo-2-[[4-[4-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-ynoxy]phenyl]sulfonyl-methylamino]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[[4-[4-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-ynoxy]phenyl]sulfonyl-methylamino]-3-methylbenzoate
PubChem CID11365683
Molecular FormulaC29H35BrN2O7S
Molecular Weight635.58 g/mol
Exact Mass634.13
IUPAC Namemethyl 5-bromo-2-[[4-[4-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-ynoxy]phenyl]sulfonyl-methylamino]-3-methylbenzoate
SMILESCOC(=O)c1cc(Br)cc(C)c1N(C)S(=O)(=O)c1ccc(OCC#CCN(C(=O)OC(C)(C)C)C2CCC2)cc1
InChIInChI=1S/C29H35BrN2O7S/c1-20-18-21(30)19-25(27(33)37-6)26(20)31(5)40(35,36)24-14-12-23(13-15-24)38-17-8-7-16-32(22-10-9-11-22)28(34)39-29(2,3)4/h12-15,18-19,22H,9-11,16-17H2,1-6H3
InChIKeyKNPCBXZUNZIYNT-UHFFFAOYSA-N
XLogP5.54
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.58
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 5-bromo-2-[[4-[4-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-ynoxy]phenyl]sulfonyl-methylamino]-3-methylbenzoate with MolForge

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Related Compounds

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methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]-3-methylbenzoate
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CID 86587114
tert-butyl N-[[4-[4-[[(4-bromophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]-N-cyclohexylcarbamate
CID 139943599
2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-N-hydroxy-3-methylsulfanylbutanamide
CID 10271493
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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[[4-[4-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-ynoxy]phenyl]sulfonyl-methylamino]-3-methylbenzoate?
The IUPAC name of methyl 5-bromo-2-[[4-[4-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-ynoxy]phenyl]sulfonyl-methylamino]-3-methylbenzoate (CID 11365683) is methyl 5-bromo-2-[[4-[4-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-ynoxy]phenyl]sulfonyl-methylamino]-3-methylbenzoate.
What is the SMILES notation for methyl 5-bromo-2-[[4-[4-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-ynoxy]phenyl]sulfonyl-methylamino]-3-methylbenzoate?
The canonical SMILES for methyl 5-bromo-2-[[4-[4-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-ynoxy]phenyl]sulfonyl-methylamino]-3-methylbenzoate is COC(=O)c1cc(Br)cc(C)c1N(C)S(=O)(=O)c1ccc(OCC#CCN(C(=O)OC(C)(C)C)C2CCC2)cc1.
What is the InChIKey of methyl 5-bromo-2-[[4-[4-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-ynoxy]phenyl]sulfonyl-methylamino]-3-methylbenzoate?
The InChIKey is KNPCBXZUNZIYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35BrN2O7S/c1-20-18-21(30)19-25(27(33)37-6)26(20)31(5)40(35,36)24-14-12-23(13-15-24)38-17-8-7-16-32(22-10-9-11-22)28(34)39-29(2,3)4/h12-15,18-19,22H,9-11,16-17H2,1-6H3.
What are the key properties of methyl 5-bromo-2-[[4-[4-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-ynoxy]phenyl]sulfonyl-methylamino]-3-methylbenzoate?
methyl 5-bromo-2-[[4-[4-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-ynoxy]phenyl]sulfonyl-methylamino]-3-methylbenzoate has a molecular weight of 635.58 g/mol, XLogP of 5.54, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-[[4-[4-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-ynoxy]phenyl]sulfonyl-methylamino]-3-methylbenzoate is sourced from PubChem (CID 11365683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).