N-[1-(3-bromoprop-2-ynylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[2-(methanesulfonamido)ethyl]benzamide

C22H24BrN3O5S — CID 154704556

IUPACN-[1-(3-bromoprop-2-ynylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[2-(methanesulfonamido)ethyl]benzamide
SMILESCS(=O)(=O)NCCc1cccc(C(=O)NC(Cc2ccc(O)cc2)C(=O)NCC#CBr)c1
InChIInChI=1S/C22H24BrN3O5S/c1-32(30,31)25-13-10-16-4-2-5-18(14-16)21(28)26-20(22(29)24-12-3-11-23)15-17-6-8-19(27)9-7-17/h2,4-9,14,20,25,27H,10,12-13,15H2,1H3,(H,24,29)(H,26,28)
InChIKeyVOSZELLEHYZKMK-UHFFFAOYSA-N
MW522.42 g/mol
LogP1.30
Rot. Bonds10

About N-[1-(3-bromoprop-2-ynylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[2-(methanesulfonamido)ethyl]benzamide

N-[1-(3-bromoprop-2-ynylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[2-(methanesulfonamido)ethyl]benzamide (PubChem CID 154704556) has the molecular formula C22H24BrN3O5S and a molecular weight of 522.42 g/mol. Its IUPAC name is N-[1-(3-bromoprop-2-ynylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[2-(methanesulfonamido)ethyl]benzamide.

Molecular Properties

Compound NameN-[1-(3-bromoprop-2-ynylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[2-(methanesulfonamido)ethyl]benzamide
PubChem CID154704556
Molecular FormulaC22H24BrN3O5S
Molecular Weight522.42 g/mol
Exact Mass521.06
IUPAC NameN-[1-(3-bromoprop-2-ynylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[2-(methanesulfonamido)ethyl]benzamide
SMILESCS(=O)(=O)NCCc1cccc(C(=O)NC(Cc2ccc(O)cc2)C(=O)NCC#CBr)c1
InChIInChI=1S/C22H24BrN3O5S/c1-32(30,31)25-13-10-16-4-2-5-18(14-16)21(28)26-20(22(29)24-12-3-11-23)15-17-6-8-19(27)9-7-17/h2,4-9,14,20,25,27H,10,12-13,15H2,1H3,(H,24,29)(H,26,28)
InChIKeyVOSZELLEHYZKMK-UHFFFAOYSA-N
XLogP1.30
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.42
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3-bromoprop-2-ynylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-[2-(methanesulfonamido)ethyl]benzamide
CID 154705559
N-[1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide
CID 87926791
N-[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 7478806
N-[1-[2-(4-chlorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 17459300
3-[3-(methanesulfonamido)propyl]-N-propan-2-ylbenzamide
CID 173042024
N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(methanesulfonamido)benzamide
CID 171697813
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
N-[2-(3-hydroxyphenyl)ethyl]methanesulfonamide
CID 52911550
(2S)-3-phenyl-2-[[3-(2-phenylethyl)benzoyl]amino]propanoic acid
CID 101236602
N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 17475548
N-[1-[3-[(2-benzamido-3-phenylpropanoyl)amino]butylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 123444182
3-acetyl-N-[2-[[(2S)-2-[(4-benzoylbenzoyl)amino]-3-phenylpropanoyl]amino]ethyl]benzamide
CID 20769584

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromoprop-2-ynylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[2-(methanesulfonamido)ethyl]benzamide?
The IUPAC name of N-[1-(3-bromoprop-2-ynylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[2-(methanesulfonamido)ethyl]benzamide (CID 154704556) is N-[1-(3-bromoprop-2-ynylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[2-(methanesulfonamido)ethyl]benzamide.
What is the SMILES notation for N-[1-(3-bromoprop-2-ynylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[2-(methanesulfonamido)ethyl]benzamide?
The canonical SMILES for N-[1-(3-bromoprop-2-ynylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[2-(methanesulfonamido)ethyl]benzamide is CS(=O)(=O)NCCc1cccc(C(=O)NC(Cc2ccc(O)cc2)C(=O)NCC#CBr)c1.
What is the InChIKey of N-[1-(3-bromoprop-2-ynylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[2-(methanesulfonamido)ethyl]benzamide?
The InChIKey is VOSZELLEHYZKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN3O5S/c1-32(30,31)25-13-10-16-4-2-5-18(14-16)21(28)26-20(22(29)24-12-3-11-23)15-17-6-8-19(27)9-7-17/h2,4-9,14,20,25,27H,10,12-13,15H2,1H3,(H,24,29)(H,26,28).
What are the key properties of N-[1-(3-bromoprop-2-ynylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[2-(methanesulfonamido)ethyl]benzamide?
N-[1-(3-bromoprop-2-ynylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[2-(methanesulfonamido)ethyl]benzamide has a molecular weight of 522.42 g/mol, XLogP of 1.30, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromoprop-2-ynylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[2-(methanesulfonamido)ethyl]benzamide is sourced from PubChem (CID 154704556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).