1-(4-aminophenyl)-N-pent-4-yn-2-ylmethanesulfonamide

C12H16N2O2S — CID 113476946

IUPAC1-(4-aminophenyl)-N-pent-4-yn-2-ylmethanesulfonamide
SMILESC#CCC(C)NS(=O)(=O)Cc1ccc(N)cc1
InChIInChI=1S/C12H16N2O2S/c1-3-4-10(2)14-17(15,16)9-11-5-7-12(13)8-6-11/h1,5-8,10,14H,4,9,13H2,2H3
InChIKeyVLNSSWKAYTWOGH-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.10
Rot. Bonds5

About 1-(4-aminophenyl)-N-pent-4-yn-2-ylmethanesulfonamide

1-(4-aminophenyl)-N-pent-4-yn-2-ylmethanesulfonamide (PubChem CID 113476946) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 1-(4-aminophenyl)-N-pent-4-yn-2-ylmethanesulfonamide.

Molecular Properties

Compound Name1-(4-aminophenyl)-N-pent-4-yn-2-ylmethanesulfonamide
PubChem CID113476946
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name1-(4-aminophenyl)-N-pent-4-yn-2-ylmethanesulfonamide
SMILESC#CCC(C)NS(=O)(=O)Cc1ccc(N)cc1
InChIInChI=1S/C12H16N2O2S/c1-3-4-10(2)14-17(15,16)9-11-5-7-12(13)8-6-11/h1,5-8,10,14H,4,9,13H2,2H3
InChIKeyVLNSSWKAYTWOGH-UHFFFAOYSA-N
XLogP1.10
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-aminophenyl)-N-(1-phenylpropan-2-yl)methanesulfonamide
CID 63012782
1-(4-aminophenyl)-N-(5-methylhexyl)methanesulfonamide
CID 115324575
N-(1-aminopropan-2-yl)-1-(4-cyanophenyl)methanesulfonamide
CID 63731343
1-(3-aminophenyl)-N-hex-5-yn-3-ylmethanesulfonamide
CID 113476915
1-[4-(aminomethyl)phenyl]-N-(1-methylsulfanylpropan-2-yl)methanesulfonamide
CID 106079683
1-(4-aminophenyl)-N-(3-hydroxy-2-methylpropyl)methanesulfonamide
CID 65037107
2-chloro-N-pent-4-yn-2-ylethanesulfonamide
CID 107652458
1-(4-aminophenyl)-N-propylmethanesulfonamide
CID 28546657
N-hex-5-yn-3-yl-1-(4-nitrophenyl)methanesulfonamide
CID 115650531
1-(4-aminophenyl)-N-(2-phenylpropyl)methanesulfonamide
CID 61109652
4-methyl-N-[(2S)-pent-4-yn-2-yl]benzenesulfonamide
CID 86604885
1-(3-aminophenyl)-N-[(2S)-1-hydroxypropan-2-yl]methanesulfonamide
CID 107212663

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-N-pent-4-yn-2-ylmethanesulfonamide?
The IUPAC name of 1-(4-aminophenyl)-N-pent-4-yn-2-ylmethanesulfonamide (CID 113476946) is 1-(4-aminophenyl)-N-pent-4-yn-2-ylmethanesulfonamide.
What is the SMILES notation for 1-(4-aminophenyl)-N-pent-4-yn-2-ylmethanesulfonamide?
The canonical SMILES for 1-(4-aminophenyl)-N-pent-4-yn-2-ylmethanesulfonamide is C#CCC(C)NS(=O)(=O)Cc1ccc(N)cc1.
What is the InChIKey of 1-(4-aminophenyl)-N-pent-4-yn-2-ylmethanesulfonamide?
The InChIKey is VLNSSWKAYTWOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-3-4-10(2)14-17(15,16)9-11-5-7-12(13)8-6-11/h1,5-8,10,14H,4,9,13H2,2H3.
What are the key properties of 1-(4-aminophenyl)-N-pent-4-yn-2-ylmethanesulfonamide?
1-(4-aminophenyl)-N-pent-4-yn-2-ylmethanesulfonamide has a molecular weight of 252.34 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-N-pent-4-yn-2-ylmethanesulfonamide is sourced from PubChem (CID 113476946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).