3-[4-methyl-3-(1,4-oxazepan-4-ylsulfonyl)phenyl]prop-2-yn-1-amine

C15H20N2O3S — CID 62967135

IUPAC3-[4-methyl-3-(1,4-oxazepan-4-ylsulfonyl)phenyl]prop-2-yn-1-amine
SMILESCc1ccc(C#CCN)cc1S(=O)(=O)N1CCCOCC1
InChIInChI=1S/C15H20N2O3S/c1-13-5-6-14(4-2-7-16)12-15(13)21(18,19)17-8-3-10-20-11-9-17/h5-6,12H,3,7-11,16H2,1H3
InChIKeyORPOTBUQEFRCEZ-UHFFFAOYSA-N
MW308.40 g/mol
LogP0.72
Rot. Bonds2

About 3-[4-methyl-3-(1,4-oxazepan-4-ylsulfonyl)phenyl]prop-2-yn-1-amine

3-[4-methyl-3-(1,4-oxazepan-4-ylsulfonyl)phenyl]prop-2-yn-1-amine (PubChem CID 62967135) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 3-[4-methyl-3-(1,4-oxazepan-4-ylsulfonyl)phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[4-methyl-3-(1,4-oxazepan-4-ylsulfonyl)phenyl]prop-2-yn-1-amine
PubChem CID62967135
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name3-[4-methyl-3-(1,4-oxazepan-4-ylsulfonyl)phenyl]prop-2-yn-1-amine
SMILESCc1ccc(C#CCN)cc1S(=O)(=O)N1CCCOCC1
InChIInChI=1S/C15H20N2O3S/c1-13-5-6-14(4-2-7-16)12-15(13)21(18,19)17-8-3-10-20-11-9-17/h5-6,12H,3,7-11,16H2,1H3
InChIKeyORPOTBUQEFRCEZ-UHFFFAOYSA-N
XLogP0.72
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]prop-2-yn-1-ol
CID 60824742
5-(3-aminoprop-1-ynyl)-2-methylbenzenesulfonamide
CID 60846015
3-(4-methyl-3-thiomorpholin-4-ylsulfonylphenyl)prop-2-yn-1-ol
CID 60823863
4-(5-isocyanato-2-methylphenyl)sulfonylmorpholine
CID 169354432
N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]morpholine-4-carboxamide
CID 79151985
4-[(4-methyl-3-morpholin-4-ylsulfonylanilino)methyl]benzonitrile
CID 27056917
5-(3-aminoprop-1-ynyl)-N-ethyl-2-methylbenzenesulfonamide
CID 60844439
(4-methyl-3-morpholin-4-ylsulfonylphenyl)boronic acid
CID 91759049
1-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfonylpyrrolidine-3,4-diol
CID 106673160
4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 3668064
N-[3-(aminomethyl)pentan-3-yl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 119571738
5-(3-aminoprop-1-ynyl)-N-(cyclopentylmethyl)-2-methylbenzenesulfonamide
CID 60843963

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-3-(1,4-oxazepan-4-ylsulfonyl)phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[4-methyl-3-(1,4-oxazepan-4-ylsulfonyl)phenyl]prop-2-yn-1-amine (CID 62967135) is 3-[4-methyl-3-(1,4-oxazepan-4-ylsulfonyl)phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[4-methyl-3-(1,4-oxazepan-4-ylsulfonyl)phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[4-methyl-3-(1,4-oxazepan-4-ylsulfonyl)phenyl]prop-2-yn-1-amine is Cc1ccc(C#CCN)cc1S(=O)(=O)N1CCCOCC1.
What is the InChIKey of 3-[4-methyl-3-(1,4-oxazepan-4-ylsulfonyl)phenyl]prop-2-yn-1-amine?
The InChIKey is ORPOTBUQEFRCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-13-5-6-14(4-2-7-16)12-15(13)21(18,19)17-8-3-10-20-11-9-17/h5-6,12H,3,7-11,16H2,1H3.
What are the key properties of 3-[4-methyl-3-(1,4-oxazepan-4-ylsulfonyl)phenyl]prop-2-yn-1-amine?
3-[4-methyl-3-(1,4-oxazepan-4-ylsulfonyl)phenyl]prop-2-yn-1-amine has a molecular weight of 308.40 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-3-(1,4-oxazepan-4-ylsulfonyl)phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 62967135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).