N-[3-(2-methoxyphenyl)prop-2-ynyl]propane-1-sulfonamide

C13H17NO3S — CID 90553197

IUPACN-[3-(2-methoxyphenyl)prop-2-ynyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCC#Cc1ccccc1OC
InChIInChI=1S/C13H17NO3S/c1-3-11-18(15,16)14-10-6-8-12-7-4-5-9-13(12)17-2/h4-5,7,9,14H,3,10-11H2,1-2H3
InChIKeyKSMGHEOIRNGBPB-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.38
Rot. Bonds5

About N-[3-(2-methoxyphenyl)prop-2-ynyl]propane-1-sulfonamide

N-[3-(2-methoxyphenyl)prop-2-ynyl]propane-1-sulfonamide (PubChem CID 90553197) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is N-[3-(2-methoxyphenyl)prop-2-ynyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-(2-methoxyphenyl)prop-2-ynyl]propane-1-sulfonamide
PubChem CID90553197
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC NameN-[3-(2-methoxyphenyl)prop-2-ynyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCC#Cc1ccccc1OC
InChIInChI=1S/C13H17NO3S/c1-3-11-18(15,16)14-10-6-8-12-7-4-5-9-13(12)17-2/h4-5,7,9,14H,3,10-11H2,1-2H3
InChIKeyKSMGHEOIRNGBPB-UHFFFAOYSA-N
XLogP1.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-methoxyphenyl)prop-2-ynyl]-2,4,6-trimethylbenzenesulfonamide
CID 90553206
4-bromo-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzenesulfonamide
CID 90553202
3,5-difluoro-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzenesulfonamide
CID 90553263
N-methyl-2-[3-(propylsulfonylamino)prop-1-ynyl]benzamide
CID 90553669
1-(3-bromoprop-1-ynyl)-2-methoxybenzene
CID 19973041
N-[3-(2-methoxyphenyl)prop-2-ynyl]-3-(trifluoromethyl)benzenesulfonamide
CID 90553249
N-[3-(2-methoxyphenyl)prop-2-ynyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 90553257
3-(2-methoxyphenyl)-N,N-dipropylprop-2-yn-1-amine
CID 146003610
N-[4-(2-methoxyphenoxy)but-2-ynyl]ethanesulfonamide
CID 90575710
1,2-bis[2-(2-methoxyphenyl)ethynyl]benzene
CID 11313747
4-(2-methoxyphenyl)-N-methylbut-3-yn-1-amine
CID 170463916
2-(2-methoxyphenyl)ethynesulfonyl fluoride
CID 162408413

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methoxyphenyl)prop-2-ynyl]propane-1-sulfonamide?
The IUPAC name of N-[3-(2-methoxyphenyl)prop-2-ynyl]propane-1-sulfonamide (CID 90553197) is N-[3-(2-methoxyphenyl)prop-2-ynyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-(2-methoxyphenyl)prop-2-ynyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-(2-methoxyphenyl)prop-2-ynyl]propane-1-sulfonamide is CCCS(=O)(=O)NCC#Cc1ccccc1OC.
What is the InChIKey of N-[3-(2-methoxyphenyl)prop-2-ynyl]propane-1-sulfonamide?
The InChIKey is KSMGHEOIRNGBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-3-11-18(15,16)14-10-6-8-12-7-4-5-9-13(12)17-2/h4-5,7,9,14H,3,10-11H2,1-2H3.
What are the key properties of N-[3-(2-methoxyphenyl)prop-2-ynyl]propane-1-sulfonamide?
N-[3-(2-methoxyphenyl)prop-2-ynyl]propane-1-sulfonamide has a molecular weight of 267.35 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methoxyphenyl)prop-2-ynyl]propane-1-sulfonamide is sourced from PubChem (CID 90553197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).