1-(3-aminophenyl)-N-hex-5-yn-3-ylmethanesulfonamide

C13H18N2O2S — CID 113476915

IUPAC1-(3-aminophenyl)-N-hex-5-yn-3-ylmethanesulfonamide
SMILESC#CCC(CC)NS(=O)(=O)Cc1cccc(N)c1
InChIInChI=1S/C13H18N2O2S/c1-3-6-13(4-2)15-18(16,17)10-11-7-5-8-12(14)9-11/h1,5,7-9,13,15H,4,6,10,14H2,2H3
InChIKeyWGRZHSQFQDPWGJ-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.49
Rot. Bonds6

About 1-(3-aminophenyl)-N-hex-5-yn-3-ylmethanesulfonamide

1-(3-aminophenyl)-N-hex-5-yn-3-ylmethanesulfonamide (PubChem CID 113476915) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 1-(3-aminophenyl)-N-hex-5-yn-3-ylmethanesulfonamide.

Molecular Properties

Compound Name1-(3-aminophenyl)-N-hex-5-yn-3-ylmethanesulfonamide
PubChem CID113476915
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name1-(3-aminophenyl)-N-hex-5-yn-3-ylmethanesulfonamide
SMILESC#CCC(CC)NS(=O)(=O)Cc1cccc(N)c1
InChIInChI=1S/C13H18N2O2S/c1-3-6-13(4-2)15-18(16,17)10-11-7-5-8-12(14)9-11/h1,5,7-9,13,15H,4,6,10,14H2,2H3
InChIKeyWGRZHSQFQDPWGJ-UHFFFAOYSA-N
XLogP1.49
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-aminophenyl)-N-(1-cyclopropylbutan-2-yl)methanesulfonamide
CID 63995025
1-(3-aminophenyl)-N-prop-2-ynylmethanesulfonamide
CID 61111385
1-(3-aminophenyl)-N-(1-phenylpropyl)methanesulfonamide
CID 62305717
N-hex-5-yn-3-yl-2-phenylethanesulfonamide
CID 115650500
N-hex-5-yn-3-yl-1-(4-nitrophenyl)methanesulfonamide
CID 115650531
1-(3-aminophenyl)-N-[(2S)-1-hydroxypropan-2-yl]methanesulfonamide
CID 107212663
1-[3-(hydroxymethyl)phenyl]-N-pentan-3-ylmethanesulfonamide
CID 114132230
2-[(3-aminophenyl)methylsulfonylamino]propanamide
CID 43545255
1-(3-aminophenyl)-N-(1-methoxypropan-2-yl)methanesulfonamide
CID 43256349
5-amino-2-chloro-N-hex-5-yn-3-ylbenzenesulfonamide
CID 113476920
1-(3-aminophenyl)-N-[2-(dimethylamino)propyl]methanesulfonamide
CID 61126237
1-(3-aminophenyl)-N-[2-(diethylamino)ethyl]methanesulfonamide
CID 43255852

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-N-hex-5-yn-3-ylmethanesulfonamide?
The IUPAC name of 1-(3-aminophenyl)-N-hex-5-yn-3-ylmethanesulfonamide (CID 113476915) is 1-(3-aminophenyl)-N-hex-5-yn-3-ylmethanesulfonamide.
What is the SMILES notation for 1-(3-aminophenyl)-N-hex-5-yn-3-ylmethanesulfonamide?
The canonical SMILES for 1-(3-aminophenyl)-N-hex-5-yn-3-ylmethanesulfonamide is C#CCC(CC)NS(=O)(=O)Cc1cccc(N)c1.
What is the InChIKey of 1-(3-aminophenyl)-N-hex-5-yn-3-ylmethanesulfonamide?
The InChIKey is WGRZHSQFQDPWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-3-6-13(4-2)15-18(16,17)10-11-7-5-8-12(14)9-11/h1,5,7-9,13,15H,4,6,10,14H2,2H3.
What are the key properties of 1-(3-aminophenyl)-N-hex-5-yn-3-ylmethanesulfonamide?
1-(3-aminophenyl)-N-hex-5-yn-3-ylmethanesulfonamide has a molecular weight of 266.37 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-N-hex-5-yn-3-ylmethanesulfonamide is sourced from PubChem (CID 113476915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).