4-[3-[(4-acetamidophenyl)sulfonylamino]prop-1-ynyl]benzamide

C18H17N3O4S — CID 90553441

IUPAC4-[3-[(4-acetamidophenyl)sulfonylamino]prop-1-ynyl]benzamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)NCC#Cc2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C18H17N3O4S/c1-13(22)21-16-8-10-17(11-9-16)26(24,25)20-12-2-3-14-4-6-15(7-5-14)18(19)23/h4-11,20H,12H2,1H3,(H2,19,23)(H,21,22)
InChIKeyOVHZHBSTLMOKHB-UHFFFAOYSA-N
MW371.42 g/mol
LogP1.07
Rot. Bonds5

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

4-[3-[(4-acetamidophenyl)sulfonylamino]prop-1-ynyl]benzamide (PubChem CID 90553441) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is 4-[3-[(4-acetamidophenyl)sulfonylamino]prop-1-ynyl]benzamide.

Molecular Properties

Compound Name4-[3-[(4-acetamidophenyl)sulfonylamino]prop-1-ynyl]benzamide
PubChem CID90553441
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Name4-[3-[(4-acetamidophenyl)sulfonylamino]prop-1-ynyl]benzamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)NCC#Cc2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C18H17N3O4S/c1-13(22)21-16-8-10-17(11-9-16)26(24,25)20-12-2-3-14-4-6-15(7-5-14)18(19)23/h4-11,20H,12H2,1H3,(H2,19,23)(H,21,22)
InChIKeyOVHZHBSTLMOKHB-UHFFFAOYSA-N
XLogP1.07
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[3-[(4-acetylphenyl)sulfonylamino]prop-1-ynyl]phenyl]acetamide
CID 90554254
N-[4-[3-[(4-tert-butylphenyl)sulfonylamino]prop-1-ynyl]phenyl]acetamide
CID 90554264
N-[4-[3-(4-methoxyphenyl)prop-2-ynylsulfamoyl]phenyl]acetamide
CID 90553087
4-[3-[(3,4-dimethylphenyl)sulfonylamino]prop-1-ynyl]benzamide
CID 90553453
4-[3-[(4-acetamidobenzoyl)amino]prop-1-ynyl]benzamide
CID 90549691
N-[3-(4-acetylphenyl)prop-2-ynyl]-4-methylbenzenesulfonamide
CID 90553317
4-[3-[(3-chlorophenyl)sulfonylamino]prop-1-ynyl]benzamide
CID 90553487
4-[3-[(3-fluorophenyl)sulfonylamino]prop-1-ynyl]benzamide
CID 90553473
N-[4-[3-[(3-fluorophenyl)sulfonylamino]prop-1-ynyl]phenyl]acetamide
CID 90554249
N-[3-(4-acetylphenyl)prop-2-ynyl]-4-tert-butylbenzenesulfonamide
CID 90553370
N-[4-(prop-2-ynylsulfamoyl)phenyl]acetamide
CID 9356086
4-[3-(cyclopropylsulfonylamino)prop-1-ynyl]benzamide
CID 90553482

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-acetamidophenyl)sulfonylamino]prop-1-ynyl]benzamide?
The IUPAC name of 4-[3-[(4-acetamidophenyl)sulfonylamino]prop-1-ynyl]benzamide (CID 90553441) is 4-[3-[(4-acetamidophenyl)sulfonylamino]prop-1-ynyl]benzamide.
What is the SMILES notation for 4-[3-[(4-acetamidophenyl)sulfonylamino]prop-1-ynyl]benzamide?
The canonical SMILES for 4-[3-[(4-acetamidophenyl)sulfonylamino]prop-1-ynyl]benzamide is CC(=O)Nc1ccc(S(=O)(=O)NCC#Cc2ccc(C(N)=O)cc2)cc1.
What is the InChIKey of 4-[3-[(4-acetamidophenyl)sulfonylamino]prop-1-ynyl]benzamide?
The InChIKey is OVHZHBSTLMOKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-13(22)21-16-8-10-17(11-9-16)26(24,25)20-12-2-3-14-4-6-15(7-5-14)18(19)23/h4-11,20H,12H2,1H3,(H2,19,23)(H,21,22).
What are the key properties of 4-[3-[(4-acetamidophenyl)sulfonylamino]prop-1-ynyl]benzamide?
4-[3-[(4-acetamidophenyl)sulfonylamino]prop-1-ynyl]benzamide has a molecular weight of 371.42 g/mol, XLogP of 1.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-acetamidophenyl)sulfonylamino]prop-1-ynyl]benzamide is sourced from PubChem (CID 90553441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).