N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-1-methylsulfonylmethanesulfonamide

C13H18N2O4S2 — CID 82834855

IUPACN-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-1-methylsulfonylmethanesulfonamide
SMILESCCc1cc(C#CCN)ccc1NS(=O)(=O)CS(C)(=O)=O
InChIInChI=1S/C13H18N2O4S2/c1-3-12-9-11(5-4-8-14)6-7-13(12)15-21(18,19)10-20(2,16)17/h6-7,9,15H,3,8,10,14H2,1-2H3
InChIKeyFDBTVZSVYVMXPZ-UHFFFAOYSA-N
MW330.43 g/mol
LogP0.30
Rot. Bonds5

About N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-1-methylsulfonylmethanesulfonamide

N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-1-methylsulfonylmethanesulfonamide (PubChem CID 82834855) has the molecular formula C13H18N2O4S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-1-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-1-methylsulfonylmethanesulfonamide
PubChem CID82834855
Molecular FormulaC13H18N2O4S2
Molecular Weight330.43 g/mol
Exact Mass330.07
IUPAC NameN-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-1-methylsulfonylmethanesulfonamide
SMILESCCc1cc(C#CCN)ccc1NS(=O)(=O)CS(C)(=O)=O
InChIInChI=1S/C13H18N2O4S2/c1-3-12-9-11(5-4-8-14)6-7-13(12)15-21(18,19)10-20(2,16)17/h6-7,9,15H,3,8,10,14H2,1-2H3
InChIKeyFDBTVZSVYVMXPZ-UHFFFAOYSA-N
XLogP0.30
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-1-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-1-methylsulfonylmethanesulfonamide (CID 82834855) is N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-1-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-1-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-1-methylsulfonylmethanesulfonamide is CCc1cc(C#CCN)ccc1NS(=O)(=O)CS(C)(=O)=O.
What is the InChIKey of N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-1-methylsulfonylmethanesulfonamide?
The InChIKey is FDBTVZSVYVMXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S2/c1-3-12-9-11(5-4-8-14)6-7-13(12)15-21(18,19)10-20(2,16)17/h6-7,9,15H,3,8,10,14H2,1-2H3.
What are the key properties of N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-1-methylsulfonylmethanesulfonamide?
N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-1-methylsulfonylmethanesulfonamide has a molecular weight of 330.43 g/mol, XLogP of 0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-1-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 82834855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).