4-[3-(cyclopropylsulfonylamino)prop-1-ynyl]benzamide

C13H14N2O3S — CID 90553482

IUPAC4-[3-(cyclopropylsulfonylamino)prop-1-ynyl]benzamide
SMILESNC(=O)c1ccc(C#CCNS(=O)(=O)C2CC2)cc1
InChIInChI=1S/C13H14N2O3S/c14-13(16)11-5-3-10(4-6-11)2-1-9-15-19(17,18)12-7-8-12/h3-6,12,15H,7-9H2,(H2,14,16)
InChIKeyBQWSJSIWQANWJU-UHFFFAOYSA-N
MW278.33 g/mol
LogP0.22
Rot. Bonds4

About 4-[3-(cyclopropylsulfonylamino)prop-1-ynyl]benzamide

4-[3-(cyclopropylsulfonylamino)prop-1-ynyl]benzamide (PubChem CID 90553482) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 4-[3-(cyclopropylsulfonylamino)prop-1-ynyl]benzamide.

Molecular Properties

Compound Name4-[3-(cyclopropylsulfonylamino)prop-1-ynyl]benzamide
PubChem CID90553482
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name4-[3-(cyclopropylsulfonylamino)prop-1-ynyl]benzamide
SMILESNC(=O)c1ccc(C#CCNS(=O)(=O)C2CC2)cc1
InChIInChI=1S/C13H14N2O3S/c14-13(16)11-5-3-10(4-6-11)2-1-9-15-19(17,18)12-7-8-12/h3-6,12,15H,7-9H2,(H2,14,16)
InChIKeyBQWSJSIWQANWJU-UHFFFAOYSA-N
XLogP0.22
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 50.22
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-(4-fluorophenyl)prop-2-ynyl]cyclohexanesulfonamide
CID 90552796
4-[3-[(3,4-dimethylphenyl)sulfonylamino]prop-1-ynyl]benzamide
CID 90553453
4-[3-[(4-acetamidophenyl)sulfonylamino]prop-1-ynyl]benzamide
CID 90553441
4-[3-[(2-methoxyphenyl)sulfonylamino]prop-1-ynyl]benzamide
CID 90553480
4-[3-[(3-chlorophenyl)sulfonylamino]prop-1-ynyl]benzamide
CID 90553487
4-[3-[(3-fluorophenyl)sulfonylamino]prop-1-ynyl]benzamide
CID 90553473
4-[3-(cyclohexylcarbamoylamino)prop-1-ynyl]benzamide
CID 90553386
N-[4-(3-hydroxyprop-1-ynyl)phenyl]cyclopropanesulfonamide
CID 64553499
N-[3-(4-acetylphenyl)prop-2-ynyl]methanesulfonamide
CID 90553313
4-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]benzamide
CID 90549909
4-[3-(3-chloropropanoylamino)prop-1-ynyl]benzamide
CID 90549738
4-[3-[(4-bromobenzoyl)amino]prop-1-ynyl]benzamide
CID 90549771

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclopropylsulfonylamino)prop-1-ynyl]benzamide?
The IUPAC name of 4-[3-(cyclopropylsulfonylamino)prop-1-ynyl]benzamide (CID 90553482) is 4-[3-(cyclopropylsulfonylamino)prop-1-ynyl]benzamide.
What is the SMILES notation for 4-[3-(cyclopropylsulfonylamino)prop-1-ynyl]benzamide?
The canonical SMILES for 4-[3-(cyclopropylsulfonylamino)prop-1-ynyl]benzamide is NC(=O)c1ccc(C#CCNS(=O)(=O)C2CC2)cc1.
What is the InChIKey of 4-[3-(cyclopropylsulfonylamino)prop-1-ynyl]benzamide?
The InChIKey is BQWSJSIWQANWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c14-13(16)11-5-3-10(4-6-11)2-1-9-15-19(17,18)12-7-8-12/h3-6,12,15H,7-9H2,(H2,14,16).
What are the key properties of 4-[3-(cyclopropylsulfonylamino)prop-1-ynyl]benzamide?
4-[3-(cyclopropylsulfonylamino)prop-1-ynyl]benzamide has a molecular weight of 278.33 g/mol, XLogP of 0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclopropylsulfonylamino)prop-1-ynyl]benzamide is sourced from PubChem (CID 90553482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).