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

C22H24BrN3O5S — CID 154705559

IUPACN-[1-(3-bromoprop-2-ynylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-[2-(methanesulfonamido)ethyl]benzamide
SMILESCS(=O)(=O)NCCc1ccc(C(=O)NC(Cc2ccc(O)cc2)C(=O)NCC#CBr)cc1
InChIInChI=1S/C22H24BrN3O5S/c1-32(30,31)25-14-11-16-3-7-18(8-4-16)21(28)26-20(22(29)24-13-2-12-23)15-17-5-9-19(27)10-6-17/h3-10,20,25,27H,11,13-15H2,1H3,(H,24,29)(H,26,28)
InChIKeyWQASKKXZXFBCGB-UHFFFAOYSA-N
MW522.42 g/mol
LogP1.30
Rot. Bonds10

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

N-[1-(3-bromoprop-2-ynylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-[2-(methanesulfonamido)ethyl]benzamide (PubChem CID 154705559) 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]-4-[2-(methanesulfonamido)ethyl]benzamide.

Molecular Properties

Compound NameN-[1-(3-bromoprop-2-ynylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-[2-(methanesulfonamido)ethyl]benzamide
PubChem CID154705559
Molecular FormulaC22H24BrN3O5S
Molecular Weight522.42 g/mol
Exact Mass521.06
IUPAC NameN-[1-(3-bromoprop-2-ynylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-[2-(methanesulfonamido)ethyl]benzamide
SMILESCS(=O)(=O)NCCc1ccc(C(=O)NC(Cc2ccc(O)cc2)C(=O)NCC#CBr)cc1
InChIInChI=1S/C22H24BrN3O5S/c1-32(30,31)25-14-11-16-3-7-18(8-4-16)21(28)26-20(22(29)24-13-2-12-23)15-17-5-9-19(27)10-6-17/h3-10,20,25,27H,11,13-15H2,1H3,(H,24,29)(H,26,28)
InChIKeyWQASKKXZXFBCGB-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]-3-[2-(methanesulfonamido)ethyl]benzamide
CID 154704556
N-[1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide
CID 87926791
2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3417680
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-(4-chlorophenyl)-3-[[4-[2-(methanesulfonamido)ethyl]benzoyl]amino]propanoic acid
CID 167882502
2-acetamido-N-but-2-ynyl-3-(4-hydroxyphenyl)propanamide
CID 126831870
4-[2-(methanesulfonamido)ethyl]-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide
CID 42921742
(2S)-2-[[4-(bromomethyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 59127039
2-[(4-bromobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 16773465
4-[2-(methanesulfonamido)ethyl]-N-[(2R)-2-phenylpropyl]benzamide
CID 27017885
4-[2-(methanesulfonamido)ethyl]-N-[(1S)-1-pyridin-4-ylethyl]benzamide
CID 30480070

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromoprop-2-ynylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-[2-(methanesulfonamido)ethyl]benzamide?
The IUPAC name of N-[1-(3-bromoprop-2-ynylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-[2-(methanesulfonamido)ethyl]benzamide (CID 154705559) is N-[1-(3-bromoprop-2-ynylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-[2-(methanesulfonamido)ethyl]benzamide.
What is the SMILES notation for N-[1-(3-bromoprop-2-ynylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-[2-(methanesulfonamido)ethyl]benzamide?
The canonical SMILES for N-[1-(3-bromoprop-2-ynylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-[2-(methanesulfonamido)ethyl]benzamide is CS(=O)(=O)NCCc1ccc(C(=O)NC(Cc2ccc(O)cc2)C(=O)NCC#CBr)cc1.
What is the InChIKey of N-[1-(3-bromoprop-2-ynylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-[2-(methanesulfonamido)ethyl]benzamide?
The InChIKey is WQASKKXZXFBCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN3O5S/c1-32(30,31)25-14-11-16-3-7-18(8-4-16)21(28)26-20(22(29)24-13-2-12-23)15-17-5-9-19(27)10-6-17/h3-10,20,25,27H,11,13-15H2,1H3,(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]-4-[2-(methanesulfonamido)ethyl]benzamide?
N-[1-(3-bromoprop-2-ynylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-[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]-4-[2-(methanesulfonamido)ethyl]benzamide is sourced from PubChem (CID 154705559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).