methyl 5-bromo-2-[(4-hept-2-ynoxyphenyl)sulfonyl-methylamino]-3-methylbenzoate

C23H26BrNO5S — CID 101161784

IUPACmethyl 5-bromo-2-[(4-hept-2-ynoxyphenyl)sulfonyl-methylamino]-3-methylbenzoate
SMILESCCCCC#CCOc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)OC)cc1
InChIInChI=1S/C23H26BrNO5S/c1-5-6-7-8-9-14-30-19-10-12-20(13-11-19)31(27,28)25(3)22-17(2)15-18(24)16-21(22)23(26)29-4/h10-13,15-16H,5-7,14H2,1-4H3
InChIKeyONTIPDIWBJVPLU-UHFFFAOYSA-N
MW508.43 g/mol
LogP4.94
Rot. Bonds8

About methyl 5-bromo-2-[(4-hept-2-ynoxyphenyl)sulfonyl-methylamino]-3-methylbenzoate

methyl 5-bromo-2-[(4-hept-2-ynoxyphenyl)sulfonyl-methylamino]-3-methylbenzoate (PubChem CID 101161784) has the molecular formula C23H26BrNO5S and a molecular weight of 508.43 g/mol. Its IUPAC name is methyl 5-bromo-2-[(4-hept-2-ynoxyphenyl)sulfonyl-methylamino]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[(4-hept-2-ynoxyphenyl)sulfonyl-methylamino]-3-methylbenzoate
PubChem CID101161784
Molecular FormulaC23H26BrNO5S
Molecular Weight508.43 g/mol
Exact Mass507.07
IUPAC Namemethyl 5-bromo-2-[(4-hept-2-ynoxyphenyl)sulfonyl-methylamino]-3-methylbenzoate
SMILESCCCCC#CCOc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)OC)cc1
InChIInChI=1S/C23H26BrNO5S/c1-5-6-7-8-9-14-30-19-10-12-20(13-11-19)31(27,28)25(3)22-17(2)15-18(24)16-21(22)23(26)29-4/h10-13,15-16H,5-7,14H2,1-4H3
InChIKeyONTIPDIWBJVPLU-UHFFFAOYSA-N
XLogP4.94
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.43
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[(4-butoxyphenyl)sulfonyl-methylamino]-3-methylbenzoic acid
CID 23506748
methyl 5-bromo-2-[[4-[4-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-ynoxy]phenyl]sulfonyl-methylamino]-3-methylbenzoate
CID 11365683
5-bromo-N-hydroxy-2-[[4-[3-(3-hydroxyphenyl)prop-2-ynoxy]phenyl]sulfonyl-methylamino]-3-methylbenzamide
CID 23506744
methyl 2-[(4-methoxyphenyl)sulfonyl-methylamino]-3-methyl-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 70052990
N-(4-bromo-2-ethyl-6-methylphenyl)-2-[4-(diethylsulfamoyl)phenoxy]acetamide
CID 100800911
methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]-3-methylbenzoate
CID 22633899
5-bromo-N-hydroxy-3-[3-(hydroxyamino)-3-oxopropyl]-2-[(4-methoxyphenyl)sulfonyl-methylamino]benzamide
CID 21310813
methyl 5-bromo-2-butyl-3-hydroxybenzoate
CID 46845882
methyl 5-bromo-2-[(4-hydroxyphenyl)sulfonylmethylamino]-3-methylbenzoate
CID 139966693
N-[4-(3-bromophenoxy)but-2-ynyl]-4-ethoxybenzenesulfonamide
CID 90576707
methyl 5-[(E)-3-[ethyl(pyridin-4-ylmethyl)amino]-3-oxoprop-1-enyl]-2-[(4-methoxyphenyl)sulfonyl-methylamino]-3-methylbenzoate
CID 70133896
1-[(4-bromophenyl)methyl]-4-(4-oct-2-ynoxyphenyl)sulfonylpiperidine-4-carboxylic acid;hydroxylamine
CID 68882366

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[(4-hept-2-ynoxyphenyl)sulfonyl-methylamino]-3-methylbenzoate?
The IUPAC name of methyl 5-bromo-2-[(4-hept-2-ynoxyphenyl)sulfonyl-methylamino]-3-methylbenzoate (CID 101161784) is methyl 5-bromo-2-[(4-hept-2-ynoxyphenyl)sulfonyl-methylamino]-3-methylbenzoate.
What is the SMILES notation for methyl 5-bromo-2-[(4-hept-2-ynoxyphenyl)sulfonyl-methylamino]-3-methylbenzoate?
The canonical SMILES for methyl 5-bromo-2-[(4-hept-2-ynoxyphenyl)sulfonyl-methylamino]-3-methylbenzoate is CCCCC#CCOc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)OC)cc1.
What is the InChIKey of methyl 5-bromo-2-[(4-hept-2-ynoxyphenyl)sulfonyl-methylamino]-3-methylbenzoate?
The InChIKey is ONTIPDIWBJVPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrNO5S/c1-5-6-7-8-9-14-30-19-10-12-20(13-11-19)31(27,28)25(3)22-17(2)15-18(24)16-21(22)23(26)29-4/h10-13,15-16H,5-7,14H2,1-4H3.
What are the key properties of methyl 5-bromo-2-[(4-hept-2-ynoxyphenyl)sulfonyl-methylamino]-3-methylbenzoate?
methyl 5-bromo-2-[(4-hept-2-ynoxyphenyl)sulfonyl-methylamino]-3-methylbenzoate has a molecular weight of 508.43 g/mol, XLogP of 4.94, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-[(4-hept-2-ynoxyphenyl)sulfonyl-methylamino]-3-methylbenzoate is sourced from PubChem (CID 101161784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).