N-[3-(4-acetamidophenyl)prop-2-ynyl]-3-(benzenesulfonyl)propanamide

C20H20N2O4S — CID 90551701

IUPACN-[3-(4-acetamidophenyl)prop-2-ynyl]-3-(benzenesulfonyl)propanamide
SMILESCC(=O)Nc1ccc(C#CCNC(=O)CCS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H20N2O4S/c1-16(23)22-18-11-9-17(10-12-18)6-5-14-21-20(24)13-15-27(25,26)19-7-3-2-4-8-19/h2-4,7-12H,13-15H2,1H3,(H,21,24)(H,22,23)
InChIKeyJQEKTGFBCOTPRW-UHFFFAOYSA-N
MW384.46 g/mol
LogP1.98
Rot. Bonds6

About N-[3-(4-acetamidophenyl)prop-2-ynyl]-3-(benzenesulfonyl)propanamide

N-[3-(4-acetamidophenyl)prop-2-ynyl]-3-(benzenesulfonyl)propanamide (PubChem CID 90551701) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is N-[3-(4-acetamidophenyl)prop-2-ynyl]-3-(benzenesulfonyl)propanamide.

Molecular Properties

Compound NameN-[3-(4-acetamidophenyl)prop-2-ynyl]-3-(benzenesulfonyl)propanamide
PubChem CID90551701
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC NameN-[3-(4-acetamidophenyl)prop-2-ynyl]-3-(benzenesulfonyl)propanamide
SMILESCC(=O)Nc1ccc(C#CCNC(=O)CCS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H20N2O4S/c1-16(23)22-18-11-9-17(10-12-18)6-5-14-21-20(24)13-15-27(25,26)19-7-3-2-4-8-19/h2-4,7-12H,13-15H2,1H3,(H,21,24)(H,22,23)
InChIKeyJQEKTGFBCOTPRW-UHFFFAOYSA-N
XLogP1.98
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-acetamidophenyl)-3-(benzenesulfonyl)propanamide
CID 17310102
N-[3-(4-acetamidophenyl)prop-2-ynyl]propanamide
CID 90551520
3-(benzenesulfonyl)-N-(4-cyanophenyl)propanamide
CID 17310101
3-(4-acetamidophenyl)sulfonyl-N-(2-phenylethyl)propanamide
CID 110410830
N-[3-(4-acetamidophenyl)prop-2-ynyl]-3-cyclopentylpropanamide
CID 90551532
3-(benzenesulfonyl)-N-(4-bromophenyl)propanamide
CID 7202615
(2-anilino-2-oxoethyl) 3-(4-acetamidophenyl)sulfonylpropanoate
CID 9067779
3-(benzenesulfonyl)-N-(4-sulfamoylphenyl)propanamide
CID 4285781
N-[3-(4-acetamidophenyl)prop-2-ynyl]-2-methoxybenzamide
CID 90551553
3-(4-acetamidophenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]propanamide
CID 110410097
N-(4-acetamidophenyl)-3-(3-chlorophenyl)sulfonylpropanamide
CID 110423914
3-(benzenesulfonyl)-N-[4-(ethylsulfamoyl)phenyl]propanamide
CID 17310169

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-acetamidophenyl)prop-2-ynyl]-3-(benzenesulfonyl)propanamide?
The IUPAC name of N-[3-(4-acetamidophenyl)prop-2-ynyl]-3-(benzenesulfonyl)propanamide (CID 90551701) is N-[3-(4-acetamidophenyl)prop-2-ynyl]-3-(benzenesulfonyl)propanamide.
What is the SMILES notation for N-[3-(4-acetamidophenyl)prop-2-ynyl]-3-(benzenesulfonyl)propanamide?
The canonical SMILES for N-[3-(4-acetamidophenyl)prop-2-ynyl]-3-(benzenesulfonyl)propanamide is CC(=O)Nc1ccc(C#CCNC(=O)CCS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-[3-(4-acetamidophenyl)prop-2-ynyl]-3-(benzenesulfonyl)propanamide?
The InChIKey is JQEKTGFBCOTPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-16(23)22-18-11-9-17(10-12-18)6-5-14-21-20(24)13-15-27(25,26)19-7-3-2-4-8-19/h2-4,7-12H,13-15H2,1H3,(H,21,24)(H,22,23).
What are the key properties of N-[3-(4-acetamidophenyl)prop-2-ynyl]-3-(benzenesulfonyl)propanamide?
N-[3-(4-acetamidophenyl)prop-2-ynyl]-3-(benzenesulfonyl)propanamide has a molecular weight of 384.46 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-acetamidophenyl)prop-2-ynyl]-3-(benzenesulfonyl)propanamide is sourced from PubChem (CID 90551701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).