N-(3-ethynylphenyl)-3-(methanesulfonamido)propanamide

C12H14N2O3S — CID 47028332

IUPACN-(3-ethynylphenyl)-3-(methanesulfonamido)propanamide
SMILESC#Cc1cccc(NC(=O)CCNS(C)(=O)=O)c1
InChIInChI=1S/C12H14N2O3S/c1-3-10-5-4-6-11(9-10)14-12(15)7-8-13-18(2,16)17/h1,4-6,9,13H,7-8H2,2H3,(H,14,15)
InChIKeyIWADTLNPVDMRQP-UHFFFAOYSA-N
MW266.32 g/mol
LogP0.55
Rot. Bonds5

About N-(3-ethynylphenyl)-3-(methanesulfonamido)propanamide

N-(3-ethynylphenyl)-3-(methanesulfonamido)propanamide (PubChem CID 47028332) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-3-(methanesulfonamido)propanamide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-3-(methanesulfonamido)propanamide
PubChem CID47028332
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC NameN-(3-ethynylphenyl)-3-(methanesulfonamido)propanamide
SMILESC#Cc1cccc(NC(=O)CCNS(C)(=O)=O)c1
InChIInChI=1S/C12H14N2O3S/c1-3-10-5-4-6-11(9-10)14-12(15)7-8-13-18(2,16)17/h1,4-6,9,13H,7-8H2,2H3,(H,14,15)
InChIKeyIWADTLNPVDMRQP-UHFFFAOYSA-N
XLogP0.55
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-acetylphenyl)sulfonylamino]-N-(3-ethynylphenyl)propanamide
CID 36673402
N-(3-ethynylphenyl)-3-(propan-2-ylamino)propanamide
CID 60852147
6-(3-ethynylanilino)-6-oxohexanoic acid
CID 43529234
N-(3,4-dimethylphenyl)-3-(methanesulfonamido)propanamide
CID 47028344
N-[3-(3-ethynylanilino)-3-oxopropyl]-2-methylbenzamide
CID 46529788
6-amino-N-(3-ethynylphenyl)hexanamide
CID 24703584
2-acetamido-N-(3-ethynylphenyl)acetamide
CID 47147171
N-[3-[[2-(3-ethynylanilino)-2-oxoethyl]amino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 51090668
3-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide
CID 55960611
tert-butyl N-[2-(3-ethynylanilino)-2-oxoethyl]carbamate
CID 47451721
N-[3-(3-ethynylanilino)-3-oxopropyl]-2,4-difluorobenzamide
CID 134043041
N-[3-[(3-ethynylphenyl)carbamoylamino]propyl]acetamide
CID 47033358

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-3-(methanesulfonamido)propanamide?
The IUPAC name of N-(3-ethynylphenyl)-3-(methanesulfonamido)propanamide (CID 47028332) is N-(3-ethynylphenyl)-3-(methanesulfonamido)propanamide.
What is the SMILES notation for N-(3-ethynylphenyl)-3-(methanesulfonamido)propanamide?
The canonical SMILES for N-(3-ethynylphenyl)-3-(methanesulfonamido)propanamide is C#Cc1cccc(NC(=O)CCNS(C)(=O)=O)c1.
What is the InChIKey of N-(3-ethynylphenyl)-3-(methanesulfonamido)propanamide?
The InChIKey is IWADTLNPVDMRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-3-10-5-4-6-11(9-10)14-12(15)7-8-13-18(2,16)17/h1,4-6,9,13H,7-8H2,2H3,(H,14,15).
What are the key properties of N-(3-ethynylphenyl)-3-(methanesulfonamido)propanamide?
N-(3-ethynylphenyl)-3-(methanesulfonamido)propanamide has a molecular weight of 266.32 g/mol, XLogP of 0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-3-(methanesulfonamido)propanamide is sourced from PubChem (CID 47028332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).