2-(3-aminoprop-1-ynyl)-5-fluoro-N-[2-(methanesulfonamido)ethyl]benzamide

C13H16FN3O3S — CID 60822004

IUPAC2-(3-aminoprop-1-ynyl)-5-fluoro-N-[2-(methanesulfonamido)ethyl]benzamide
SMILESCS(=O)(=O)NCCNC(=O)c1cc(F)ccc1C#CCN
InChIInChI=1S/C13H16FN3O3S/c1-21(19,20)17-8-7-16-13(18)12-9-11(14)5-4-10(12)3-2-6-15/h4-5,9,17H,6-8,15H2,1H3,(H,16,18)
InChIKeyCZGODKMZLOCQGP-UHFFFAOYSA-N
MW313.35 g/mol
LogP-0.59
Rot. Bonds5

About 2-(3-aminoprop-1-ynyl)-5-fluoro-N-[2-(methanesulfonamido)ethyl]benzamide

2-(3-aminoprop-1-ynyl)-5-fluoro-N-[2-(methanesulfonamido)ethyl]benzamide (PubChem CID 60822004) has the molecular formula C13H16FN3O3S and a molecular weight of 313.35 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-5-fluoro-N-[2-(methanesulfonamido)ethyl]benzamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-5-fluoro-N-[2-(methanesulfonamido)ethyl]benzamide
PubChem CID60822004
Molecular FormulaC13H16FN3O3S
Molecular Weight313.35 g/mol
Exact Mass313.09
IUPAC Name2-(3-aminoprop-1-ynyl)-5-fluoro-N-[2-(methanesulfonamido)ethyl]benzamide
SMILESCS(=O)(=O)NCCNC(=O)c1cc(F)ccc1C#CCN
InChIInChI=1S/C13H16FN3O3S/c1-21(19,20)17-8-7-16-13(18)12-9-11(14)5-4-10(12)3-2-6-15/h4-5,9,17H,6-8,15H2,1H3,(H,16,18)
InChIKeyCZGODKMZLOCQGP-UHFFFAOYSA-N
XLogP-0.59
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 5-0.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-5-fluorobenzamide
CID 83114793
4-(3-aminoprop-1-ynyl)-2-fluoro-N-[2-(methanesulfonamido)ethyl]benzamide
CID 60822006
2-[[2-(3-aminoprop-1-ynyl)-5-fluorobenzoyl]amino]ethyl carbamate
CID 83203785
2-bromo-5-fluoro-N-[2-(methanesulfonamido)ethyl]benzamide
CID 36907101
N-[2-(2-amino-2-oxoethoxy)ethyl]-2-(3-aminoprop-1-ynyl)-5-fluorobenzamide
CID 106240734
2-(3-aminoprop-1-ynyl)-5-fluoro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzamide
CID 106406953
2-(3-aminoprop-1-ynyl)-N-(cyclopentylmethyl)-5-fluorobenzamide
CID 60822341
2-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-5-methylbenzamide
CID 83114640
2-(3-aminoprop-1-ynyl)-5-fluoro-N-pentan-2-ylbenzamide
CID 60821499
2-(3-aminoprop-1-ynyl)-4-fluoro-N-(2-methylsulfanylethyl)benzamide
CID 63958382
2-(3-aminoprop-1-ynyl)-5-fluoro-N-(1-methylcyclopentyl)benzamide
CID 64688471
2-(3-aminoprop-1-ynyl)-5-fluoro-N-(1-methoxypropan-2-yl)benzamide
CID 54922265

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-5-fluoro-N-[2-(methanesulfonamido)ethyl]benzamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-5-fluoro-N-[2-(methanesulfonamido)ethyl]benzamide (CID 60822004) is 2-(3-aminoprop-1-ynyl)-5-fluoro-N-[2-(methanesulfonamido)ethyl]benzamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-5-fluoro-N-[2-(methanesulfonamido)ethyl]benzamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-5-fluoro-N-[2-(methanesulfonamido)ethyl]benzamide is CS(=O)(=O)NCCNC(=O)c1cc(F)ccc1C#CCN.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-5-fluoro-N-[2-(methanesulfonamido)ethyl]benzamide?
The InChIKey is CZGODKMZLOCQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O3S/c1-21(19,20)17-8-7-16-13(18)12-9-11(14)5-4-10(12)3-2-6-15/h4-5,9,17H,6-8,15H2,1H3,(H,16,18).
What are the key properties of 2-(3-aminoprop-1-ynyl)-5-fluoro-N-[2-(methanesulfonamido)ethyl]benzamide?
2-(3-aminoprop-1-ynyl)-5-fluoro-N-[2-(methanesulfonamido)ethyl]benzamide has a molecular weight of 313.35 g/mol, XLogP of -0.59, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-1-ynyl)-5-fluoro-N-[2-(methanesulfonamido)ethyl]benzamide is sourced from PubChem (CID 60822004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).