2-[(4-ethynylphenyl)carbamoylamino]-3-methylsulfonyl-N-[4-(2-oxo-1-pyridinyl)phenyl]propanamide

C24H22N4O5S — CID 85435465

IUPAC2-[(4-ethynylphenyl)carbamoylamino]-3-methylsulfonyl-N-[4-(2-oxo-1-pyridinyl)phenyl]propanamide
SMILESC#Cc1ccc(NC(=O)NC(CS(C)(=O)=O)C(=O)Nc2ccc(-n3ccccc3=O)cc2)cc1
InChIInChI=1S/C24H22N4O5S/c1-3-17-7-9-19(10-8-17)26-24(31)27-21(16-34(2,32)33)23(30)25-18-11-13-20(14-12-18)28-15-5-4-6-22(28)29/h1,4-15,21H,16H2,2H3,(H,25,30)(H2,26,27,31)
InChIKeyUMATVRHJBSXKQL-UHFFFAOYSA-N
MW478.53 g/mol
LogP1.99
Rot. Bonds7

About 2-[(4-ethynylphenyl)carbamoylamino]-3-methylsulfonyl-N-[4-(2-oxo-1-pyridinyl)phenyl]propanamide

2-[(4-ethynylphenyl)carbamoylamino]-3-methylsulfonyl-N-[4-(2-oxo-1-pyridinyl)phenyl]propanamide (PubChem CID 85435465) has the molecular formula C24H22N4O5S and a molecular weight of 478.53 g/mol. Its IUPAC name is 2-[(4-ethynylphenyl)carbamoylamino]-3-methylsulfonyl-N-[4-(2-oxo-1-pyridinyl)phenyl]propanamide.

Molecular Properties

Compound Name2-[(4-ethynylphenyl)carbamoylamino]-3-methylsulfonyl-N-[4-(2-oxo-1-pyridinyl)phenyl]propanamide
PubChem CID85435465
Molecular FormulaC24H22N4O5S
Molecular Weight478.53 g/mol
Exact Mass478.13
IUPAC Name2-[(4-ethynylphenyl)carbamoylamino]-3-methylsulfonyl-N-[4-(2-oxo-1-pyridinyl)phenyl]propanamide
SMILESC#Cc1ccc(NC(=O)NC(CS(C)(=O)=O)C(=O)Nc2ccc(-n3ccccc3=O)cc2)cc1
InChIInChI=1S/C24H22N4O5S/c1-3-17-7-9-19(10-8-17)26-24(31)27-21(16-34(2,32)33)23(30)25-18-11-13-20(14-12-18)28-15-5-4-6-22(28)29/h1,4-15,21H,16H2,2H3,(H,25,30)(H2,26,27,31)
InChIKeyUMATVRHJBSXKQL-UHFFFAOYSA-N
XLogP1.99
TPSA126.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-ethynylphenyl)carbamoylamino]-4-methylsulfonyl-N-[4-(2-oxo-1-pyridinyl)phenyl]butanamide
CID 58626513
2-[(4-ethynylphenyl)carbamoylamino]-4-methylsulfonylbutanoic acid
CID 58626510
1-N-(4-ethynylphenyl)-4-hydroxy-2-N-[4-(2-oxo-1-pyridinyl)phenyl]pyrazolidine-1,2-dicarboxamide
CID 11247748
[3-methylsulfonyl-1-oxo-1-[4-(3-oxomorpholin-4-yl)anilino]propan-2-yl] N-(4-ethynylphenyl)carbamate
CID 76842188
1-(3-chloropropyl)-3-[4-(2-oxo-1-pyridinyl)phenyl]urea
CID 58787231
N-[(4S)-4-[(4-ethynylphenyl)carbamoylamino]-4-(2-oxo-1-pyridinyl)cyclohexa-1,5-dien-1-yl]-3-methylsulfonylpropanamide
CID 87485103
diethyl (2S)-2-[(4-ethynylphenyl)carbamoylamino]butanedioate
CID 101480654
diethyl (2S)-2-[(4-ethynylphenyl)carbamoylamino]pentanedioate
CID 101480653
3-methylsulfanyl-N-[4-(2-oxo-1-pyridinyl)phenyl]propanamide
CID 70346946
(2R)-2-[(4-ethynylphenyl)carbamoylamino]-3-methoxy-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 10253222
[(2S,3S)-1-(4-ethynylanilino)-1-oxo-3-phenylbutan-2-yl]carbamic acid
CID 87713976
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(2-oxo-1-pyridinyl)phenyl]ethyl]urea
CID 174219610

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethynylphenyl)carbamoylamino]-3-methylsulfonyl-N-[4-(2-oxo-1-pyridinyl)phenyl]propanamide?
The IUPAC name of 2-[(4-ethynylphenyl)carbamoylamino]-3-methylsulfonyl-N-[4-(2-oxo-1-pyridinyl)phenyl]propanamide (CID 85435465) is 2-[(4-ethynylphenyl)carbamoylamino]-3-methylsulfonyl-N-[4-(2-oxo-1-pyridinyl)phenyl]propanamide.
What is the SMILES notation for 2-[(4-ethynylphenyl)carbamoylamino]-3-methylsulfonyl-N-[4-(2-oxo-1-pyridinyl)phenyl]propanamide?
The canonical SMILES for 2-[(4-ethynylphenyl)carbamoylamino]-3-methylsulfonyl-N-[4-(2-oxo-1-pyridinyl)phenyl]propanamide is C#Cc1ccc(NC(=O)NC(CS(C)(=O)=O)C(=O)Nc2ccc(-n3ccccc3=O)cc2)cc1.
What is the InChIKey of 2-[(4-ethynylphenyl)carbamoylamino]-3-methylsulfonyl-N-[4-(2-oxo-1-pyridinyl)phenyl]propanamide?
The InChIKey is UMATVRHJBSXKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O5S/c1-3-17-7-9-19(10-8-17)26-24(31)27-21(16-34(2,32)33)23(30)25-18-11-13-20(14-12-18)28-15-5-4-6-22(28)29/h1,4-15,21H,16H2,2H3,(H,25,30)(H2,26,27,31).
What are the key properties of 2-[(4-ethynylphenyl)carbamoylamino]-3-methylsulfonyl-N-[4-(2-oxo-1-pyridinyl)phenyl]propanamide?
2-[(4-ethynylphenyl)carbamoylamino]-3-methylsulfonyl-N-[4-(2-oxo-1-pyridinyl)phenyl]propanamide has a molecular weight of 478.53 g/mol, XLogP of 1.99, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethynylphenyl)carbamoylamino]-3-methylsulfonyl-N-[4-(2-oxo-1-pyridinyl)phenyl]propanamide is sourced from PubChem (CID 85435465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).