1-[3-(dimethylsulfamoylamino)prop-1-ynyl]-4-methoxybenzene

C12H16N2O3S — CID 90553096

IUPAC1-[3-(dimethylsulfamoylamino)prop-1-ynyl]-4-methoxybenzene
SMILESCOc1ccc(C#CCNS(=O)(=O)N(C)C)cc1
InChIInChI=1S/C12H16N2O3S/c1-14(2)18(15,16)13-10-4-5-11-6-8-12(17-3)9-7-11/h6-9,13H,10H2,1-3H3
InChIKeyLXJYINHQJLYWEO-UHFFFAOYSA-N
MW268.34 g/mol
LogP0.44
Rot. Bonds4

About 1-[3-(dimethylsulfamoylamino)prop-1-ynyl]-4-methoxybenzene

1-[3-(dimethylsulfamoylamino)prop-1-ynyl]-4-methoxybenzene (PubChem CID 90553096) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 1-[3-(dimethylsulfamoylamino)prop-1-ynyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[3-(dimethylsulfamoylamino)prop-1-ynyl]-4-methoxybenzene
PubChem CID90553096
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name1-[3-(dimethylsulfamoylamino)prop-1-ynyl]-4-methoxybenzene
SMILESCOc1ccc(C#CCNS(=O)(=O)N(C)C)cc1
InChIInChI=1S/C12H16N2O3S/c1-14(2)18(15,16)13-10-4-5-11-6-8-12(17-3)9-7-11/h6-9,13H,10H2,1-3H3
InChIKeyLXJYINHQJLYWEO-UHFFFAOYSA-N
XLogP0.44
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 50.44
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

4-ethyl-N-[3-(4-methoxyphenyl)prop-2-ynyl]benzenesulfonamide
CID 90553137
(E)-N-[3-(4-methoxyphenyl)prop-2-ynyl]-2-(4-methylphenyl)ethenesulfonamide
CID 90553146
N-[3-(4-methoxyphenyl)prop-2-ynyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 90553121
1-[4-(dimethylsulfamoylamino)butyl]-4-methoxybenzene
CID 110288832
N-[4-[3-(4-methoxyphenyl)prop-2-ynylsulfamoyl]phenyl]acetamide
CID 90553087
1-(3-chloroprop-1-ynyl)-4-methoxybenzene
CID 60801100
3-(dimethylsulfamoylamino)-6-[(4-methoxyphenyl)methylamino]pyridazine
CID 113041805
ethyl N-[3-(4-methoxyphenyl)prop-2-ynyl]carbamate
CID 90549022
4-methoxy-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 90554569
4-(diethylsulfamoyl)-N-[3-(4-methoxyphenyl)prop-2-ynyl]benzamide
CID 90549009
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3,4-dimethoxybenzenesulfonamide
CID 90554337
1-[3-(dimethylsulfamoylamino)-2-phenylpropyl]-4-methoxybenzene
CID 110288466

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylsulfamoylamino)prop-1-ynyl]-4-methoxybenzene?
The IUPAC name of 1-[3-(dimethylsulfamoylamino)prop-1-ynyl]-4-methoxybenzene (CID 90553096) is 1-[3-(dimethylsulfamoylamino)prop-1-ynyl]-4-methoxybenzene.
What is the SMILES notation for 1-[3-(dimethylsulfamoylamino)prop-1-ynyl]-4-methoxybenzene?
The canonical SMILES for 1-[3-(dimethylsulfamoylamino)prop-1-ynyl]-4-methoxybenzene is COc1ccc(C#CCNS(=O)(=O)N(C)C)cc1.
What is the InChIKey of 1-[3-(dimethylsulfamoylamino)prop-1-ynyl]-4-methoxybenzene?
The InChIKey is LXJYINHQJLYWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-14(2)18(15,16)13-10-4-5-11-6-8-12(17-3)9-7-11/h6-9,13H,10H2,1-3H3.
What are the key properties of 1-[3-(dimethylsulfamoylamino)prop-1-ynyl]-4-methoxybenzene?
1-[3-(dimethylsulfamoylamino)prop-1-ynyl]-4-methoxybenzene has a molecular weight of 268.34 g/mol, XLogP of 0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylsulfamoylamino)prop-1-ynyl]-4-methoxybenzene is sourced from PubChem (CID 90553096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).