4-(3-chloro-N-prop-2-ynoylanilino)-N-[(4-methylphenyl)sulfonylmethyl]oxane-4-carboxamide

C23H23ClN2O5S — CID 166629391

IUPAC4-(3-chloro-N-prop-2-ynoylanilino)-N-[(4-methylphenyl)sulfonylmethyl]oxane-4-carboxamide
SMILESC#CC(=O)N(c1cccc(Cl)c1)C1(C(=O)NCS(=O)(=O)c2ccc(C)cc2)CCOCC1
InChIInChI=1S/C23H23ClN2O5S/c1-3-21(27)26(19-6-4-5-18(24)15-19)23(11-13-31-14-12-23)22(28)25-16-32(29,30)20-9-7-17(2)8-10-20/h1,4-10,15H,11-14,16H2,2H3,(H,25,28)
InChIKeyDQFGAWUPCMKOHC-UHFFFAOYSA-N
MW474.97 g/mol
LogP2.71
Rot. Bonds6

About 4-(3-chloro-N-prop-2-ynoylanilino)-N-[(4-methylphenyl)sulfonylmethyl]oxane-4-carboxamide

4-(3-chloro-N-prop-2-ynoylanilino)-N-[(4-methylphenyl)sulfonylmethyl]oxane-4-carboxamide (PubChem CID 166629391) has the molecular formula C23H23ClN2O5S and a molecular weight of 474.97 g/mol. Its IUPAC name is 4-(3-chloro-N-prop-2-ynoylanilino)-N-[(4-methylphenyl)sulfonylmethyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(3-chloro-N-prop-2-ynoylanilino)-N-[(4-methylphenyl)sulfonylmethyl]oxane-4-carboxamide
PubChem CID166629391
Molecular FormulaC23H23ClN2O5S
Molecular Weight474.97 g/mol
Exact Mass474.10
IUPAC Name4-(3-chloro-N-prop-2-ynoylanilino)-N-[(4-methylphenyl)sulfonylmethyl]oxane-4-carboxamide
SMILESC#CC(=O)N(c1cccc(Cl)c1)C1(C(=O)NCS(=O)(=O)c2ccc(C)cc2)CCOCC1
InChIInChI=1S/C23H23ClN2O5S/c1-3-21(27)26(19-6-4-5-18(24)15-19)23(11-13-31-14-12-23)22(28)25-16-32(29,30)20-9-7-17(2)8-10-20/h1,4-10,15H,11-14,16H2,2H3,(H,25,28)
InChIKeyDQFGAWUPCMKOHC-UHFFFAOYSA-N
XLogP2.71
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.97
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-(3-chloro-N-prop-2-ynoylanilino)-N-[(4-methylphenyl)sulfonylmethyl]oxane-4-carboxamide?
The IUPAC name of 4-(3-chloro-N-prop-2-ynoylanilino)-N-[(4-methylphenyl)sulfonylmethyl]oxane-4-carboxamide (CID 166629391) is 4-(3-chloro-N-prop-2-ynoylanilino)-N-[(4-methylphenyl)sulfonylmethyl]oxane-4-carboxamide.
What is the SMILES notation for 4-(3-chloro-N-prop-2-ynoylanilino)-N-[(4-methylphenyl)sulfonylmethyl]oxane-4-carboxamide?
The canonical SMILES for 4-(3-chloro-N-prop-2-ynoylanilino)-N-[(4-methylphenyl)sulfonylmethyl]oxane-4-carboxamide is C#CC(=O)N(c1cccc(Cl)c1)C1(C(=O)NCS(=O)(=O)c2ccc(C)cc2)CCOCC1.
What is the InChIKey of 4-(3-chloro-N-prop-2-ynoylanilino)-N-[(4-methylphenyl)sulfonylmethyl]oxane-4-carboxamide?
The InChIKey is DQFGAWUPCMKOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O5S/c1-3-21(27)26(19-6-4-5-18(24)15-19)23(11-13-31-14-12-23)22(28)25-16-32(29,30)20-9-7-17(2)8-10-20/h1,4-10,15H,11-14,16H2,2H3,(H,25,28).
What are the key properties of 4-(3-chloro-N-prop-2-ynoylanilino)-N-[(4-methylphenyl)sulfonylmethyl]oxane-4-carboxamide?
4-(3-chloro-N-prop-2-ynoylanilino)-N-[(4-methylphenyl)sulfonylmethyl]oxane-4-carboxamide has a molecular weight of 474.97 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-N-prop-2-ynoylanilino)-N-[(4-methylphenyl)sulfonylmethyl]oxane-4-carboxamide is sourced from PubChem (CID 166629391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).