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

C25H24N4O5S — CID 58626513

IUPAC2-[(4-ethynylphenyl)carbamoylamino]-4-methylsulfonyl-N-[4-(2-oxo-1-pyridinyl)phenyl]butanamide
SMILESC#Cc1ccc(NC(=O)NC(CCS(C)(=O)=O)C(=O)Nc2ccc(-n3ccccc3=O)cc2)cc1
InChIInChI=1S/C25H24N4O5S/c1-3-18-7-9-20(10-8-18)27-25(32)28-22(15-17-35(2,33)34)24(31)26-19-11-13-21(14-12-19)29-16-5-4-6-23(29)30/h1,4-14,16,22H,15,17H2,2H3,(H,26,31)(H2,27,28,32)
InChIKeyXVHSLLNBBRQHFQ-UHFFFAOYSA-N
MW492.56 g/mol
LogP2.38
Rot. Bonds8

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

2-[(4-ethynylphenyl)carbamoylamino]-4-methylsulfonyl-N-[4-(2-oxo-1-pyridinyl)phenyl]butanamide (PubChem CID 58626513) has the molecular formula C25H24N4O5S and a molecular weight of 492.56 g/mol. Its IUPAC name is 2-[(4-ethynylphenyl)carbamoylamino]-4-methylsulfonyl-N-[4-(2-oxo-1-pyridinyl)phenyl]butanamide.

Molecular Properties

Compound Name2-[(4-ethynylphenyl)carbamoylamino]-4-methylsulfonyl-N-[4-(2-oxo-1-pyridinyl)phenyl]butanamide
PubChem CID58626513
Molecular FormulaC25H24N4O5S
Molecular Weight492.56 g/mol
Exact Mass492.15
IUPAC Name2-[(4-ethynylphenyl)carbamoylamino]-4-methylsulfonyl-N-[4-(2-oxo-1-pyridinyl)phenyl]butanamide
SMILESC#Cc1ccc(NC(=O)NC(CCS(C)(=O)=O)C(=O)Nc2ccc(-n3ccccc3=O)cc2)cc1
InChIInChI=1S/C25H24N4O5S/c1-3-18-7-9-20(10-8-18)27-25(32)28-22(15-17-35(2,33)34)24(31)26-19-11-13-21(14-12-19)29-16-5-4-6-23(29)30/h1,4-14,16,22H,15,17H2,2H3,(H,26,31)(H2,27,28,32)
InChIKeyXVHSLLNBBRQHFQ-UHFFFAOYSA-N
XLogP2.38
TPSA126.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethynylphenyl)carbamoylamino]-4-methylsulfonyl-N-[4-(2-oxo-1-pyridinyl)phenyl]butanamide?
The IUPAC name of 2-[(4-ethynylphenyl)carbamoylamino]-4-methylsulfonyl-N-[4-(2-oxo-1-pyridinyl)phenyl]butanamide (CID 58626513) is 2-[(4-ethynylphenyl)carbamoylamino]-4-methylsulfonyl-N-[4-(2-oxo-1-pyridinyl)phenyl]butanamide.
What is the SMILES notation for 2-[(4-ethynylphenyl)carbamoylamino]-4-methylsulfonyl-N-[4-(2-oxo-1-pyridinyl)phenyl]butanamide?
The canonical SMILES for 2-[(4-ethynylphenyl)carbamoylamino]-4-methylsulfonyl-N-[4-(2-oxo-1-pyridinyl)phenyl]butanamide is C#Cc1ccc(NC(=O)NC(CCS(C)(=O)=O)C(=O)Nc2ccc(-n3ccccc3=O)cc2)cc1.
What is the InChIKey of 2-[(4-ethynylphenyl)carbamoylamino]-4-methylsulfonyl-N-[4-(2-oxo-1-pyridinyl)phenyl]butanamide?
The InChIKey is XVHSLLNBBRQHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5S/c1-3-18-7-9-20(10-8-18)27-25(32)28-22(15-17-35(2,33)34)24(31)26-19-11-13-21(14-12-19)29-16-5-4-6-23(29)30/h1,4-14,16,22H,15,17H2,2H3,(H,26,31)(H2,27,28,32).
What are the key properties of 2-[(4-ethynylphenyl)carbamoylamino]-4-methylsulfonyl-N-[4-(2-oxo-1-pyridinyl)phenyl]butanamide?
2-[(4-ethynylphenyl)carbamoylamino]-4-methylsulfonyl-N-[4-(2-oxo-1-pyridinyl)phenyl]butanamide has a molecular weight of 492.56 g/mol, XLogP of 2.38, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethynylphenyl)carbamoylamino]-4-methylsulfonyl-N-[4-(2-oxo-1-pyridinyl)phenyl]butanamide is sourced from PubChem (CID 58626513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).