N-[3-[(3-ethynylphenyl)carbamoylamino]phenyl]sulfamoyl fluoride

C15H12FN3O3S — CID 162421413

IUPACN-[3-[(3-ethynylphenyl)carbamoylamino]phenyl]sulfamoyl fluoride
SMILESC#Cc1cccc(NC(=O)Nc2cccc(NS(=O)(=O)F)c2)c1
InChIInChI=1S/C15H12FN3O3S/c1-2-11-5-3-6-12(9-11)17-15(20)18-13-7-4-8-14(10-13)19-23(16,21)22/h1,3-10,19H,(H2,17,18,20)
InChIKeyNPBBAKYBZLQHCH-UHFFFAOYSA-N
MW333.34 g/mol
LogP2.94
Rot. Bonds4

About N-[3-[(3-ethynylphenyl)carbamoylamino]phenyl]sulfamoyl fluoride

N-[3-[(3-ethynylphenyl)carbamoylamino]phenyl]sulfamoyl fluoride (PubChem CID 162421413) has the molecular formula C15H12FN3O3S and a molecular weight of 333.34 g/mol. Its IUPAC name is N-[3-[(3-ethynylphenyl)carbamoylamino]phenyl]sulfamoyl fluoride.

Molecular Properties

Compound NameN-[3-[(3-ethynylphenyl)carbamoylamino]phenyl]sulfamoyl fluoride
PubChem CID162421413
Molecular FormulaC15H12FN3O3S
Molecular Weight333.34 g/mol
Exact Mass333.06
IUPAC NameN-[3-[(3-ethynylphenyl)carbamoylamino]phenyl]sulfamoyl fluoride
SMILESC#Cc1cccc(NC(=O)Nc2cccc(NS(=O)(=O)F)c2)c1
InChIInChI=1S/C15H12FN3O3S/c1-2-11-5-3-6-12(9-11)17-15(20)18-13-7-4-8-14(10-13)19-23(16,21)22/h1,3-10,19H,(H2,17,18,20)
InChIKeyNPBBAKYBZLQHCH-UHFFFAOYSA-N
XLogP2.94
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-ethynylphenyl)carbamoylamino]benzenesulfonyl fluoride
CID 118560123
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-(3-ethynylphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 115583941
1-N,3-N,5-N-tris(3-ethynylphenyl)benzene-1,3,5-tricarboxamide
CID 155264054
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-ethynylphenyl)urea
CID 72709540
1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea
CID 11101346
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
N-[3-[(3-ethynylphenyl)carbamoylamino]propyl]acetamide
CID 47033358

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-ethynylphenyl)carbamoylamino]phenyl]sulfamoyl fluoride?
The IUPAC name of N-[3-[(3-ethynylphenyl)carbamoylamino]phenyl]sulfamoyl fluoride (CID 162421413) is N-[3-[(3-ethynylphenyl)carbamoylamino]phenyl]sulfamoyl fluoride.
What is the SMILES notation for N-[3-[(3-ethynylphenyl)carbamoylamino]phenyl]sulfamoyl fluoride?
The canonical SMILES for N-[3-[(3-ethynylphenyl)carbamoylamino]phenyl]sulfamoyl fluoride is C#Cc1cccc(NC(=O)Nc2cccc(NS(=O)(=O)F)c2)c1.
What is the InChIKey of N-[3-[(3-ethynylphenyl)carbamoylamino]phenyl]sulfamoyl fluoride?
The InChIKey is NPBBAKYBZLQHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O3S/c1-2-11-5-3-6-12(9-11)17-15(20)18-13-7-4-8-14(10-13)19-23(16,21)22/h1,3-10,19H,(H2,17,18,20).
What are the key properties of N-[3-[(3-ethynylphenyl)carbamoylamino]phenyl]sulfamoyl fluoride?
N-[3-[(3-ethynylphenyl)carbamoylamino]phenyl]sulfamoyl fluoride has a molecular weight of 333.34 g/mol, XLogP of 2.94, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-ethynylphenyl)carbamoylamino]phenyl]sulfamoyl fluoride is sourced from PubChem (CID 162421413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).