4-[(3-ethynylphenyl)carbamoylamino]benzenesulfonyl fluoride

C15H11FN2O3S — CID 118560123

IUPAC4-[(3-ethynylphenyl)carbamoylamino]benzenesulfonyl fluoride
SMILESC#Cc1cccc(NC(=O)Nc2ccc(S(=O)(=O)F)cc2)c1
InChIInChI=1S/C15H11FN2O3S/c1-2-11-4-3-5-13(10-11)18-15(19)17-12-6-8-14(9-7-12)22(16,20)21/h1,3-10H,(H2,17,18,19)
InChIKeyOHAWXTIEMQUDAT-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.97
Rot. Bonds3

About 4-[(3-ethynylphenyl)carbamoylamino]benzenesulfonyl fluoride

4-[(3-ethynylphenyl)carbamoylamino]benzenesulfonyl fluoride (PubChem CID 118560123) has the molecular formula C15H11FN2O3S and a molecular weight of 318.33 g/mol. Its IUPAC name is 4-[(3-ethynylphenyl)carbamoylamino]benzenesulfonyl fluoride.

Molecular Properties

Compound Name4-[(3-ethynylphenyl)carbamoylamino]benzenesulfonyl fluoride
PubChem CID118560123
Molecular FormulaC15H11FN2O3S
Molecular Weight318.33 g/mol
Exact Mass318.05
IUPAC Name4-[(3-ethynylphenyl)carbamoylamino]benzenesulfonyl fluoride
SMILESC#Cc1cccc(NC(=O)Nc2ccc(S(=O)(=O)F)cc2)c1
InChIInChI=1S/C15H11FN2O3S/c1-2-11-4-3-5-13(10-11)18-15(19)17-12-6-8-14(9-7-12)22(16,20)21/h1,3-10H,(H2,17,18,19)
InChIKeyOHAWXTIEMQUDAT-UHFFFAOYSA-N
XLogP2.97
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.97
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

N-[3-[(3-ethynylphenyl)carbamoylamino]phenyl]sulfamoyl fluoride
CID 162421413
lithium 3,5-bis[(3-ethynylphenyl)carbamoylamino]benzoate
CID 59499694
3-[(3-ethynylphenyl)carbamoylamino]benzoic acid
CID 61192538
1-N,3-N-bis(3-ethynylphenyl)-5-[(3-ethynylphenyl)carbamoylamino]benzene-1,3-dicarboxamide
CID 59499518
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-ethynylphenyl)urea
CID 72709540
1-(3-ethynylphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 115583941
1-(3-cyanophenyl)-3-[4-(4-nitrophenyl)sulfonylphenyl]urea
CID 22318883
1-N,3-N,5-N-tris(3-ethynylphenyl)benzene-1,3,5-tricarboxamide
CID 155264054
4,6-bis[(3-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;4,6-bis[(4-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;2,5-bis[(3-ethynylphenyl)carbamoyl]terephthalic acid;2,5-bis[(4-ethynylphenyl)carbamoyl]terephthalic acid;4-[(3-ethynylphenyl)carbamoyl]-6-[(4-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;2-[(3-ethynylphenyl)carbamoyl]-5-[(4-ethynylphenyl)carbamoyl]terephthalic acid
CID 158130623
2-[(3-ethynylphenyl)carbamoylamino]-2-methylpropanoic acid
CID 61266328
1-(3-ethynylanilino)-3-[3-(trifluoromethyl)phenyl]urea
CID 87612797
1-(3-ethynylphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 110894493

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethynylphenyl)carbamoylamino]benzenesulfonyl fluoride?
The IUPAC name of 4-[(3-ethynylphenyl)carbamoylamino]benzenesulfonyl fluoride (CID 118560123) is 4-[(3-ethynylphenyl)carbamoylamino]benzenesulfonyl fluoride.
What is the SMILES notation for 4-[(3-ethynylphenyl)carbamoylamino]benzenesulfonyl fluoride?
The canonical SMILES for 4-[(3-ethynylphenyl)carbamoylamino]benzenesulfonyl fluoride is C#Cc1cccc(NC(=O)Nc2ccc(S(=O)(=O)F)cc2)c1.
What is the InChIKey of 4-[(3-ethynylphenyl)carbamoylamino]benzenesulfonyl fluoride?
The InChIKey is OHAWXTIEMQUDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O3S/c1-2-11-4-3-5-13(10-11)18-15(19)17-12-6-8-14(9-7-12)22(16,20)21/h1,3-10H,(H2,17,18,19).
What are the key properties of 4-[(3-ethynylphenyl)carbamoylamino]benzenesulfonyl fluoride?
4-[(3-ethynylphenyl)carbamoylamino]benzenesulfonyl fluoride has a molecular weight of 318.33 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethynylphenyl)carbamoylamino]benzenesulfonyl fluoride is sourced from PubChem (CID 118560123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).