N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-methylpropane-2-sulfonamide

C14H20N2O2S — CID 63687882

IUPACN-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-methylpropane-2-sulfonamide
SMILESCc1cc(C#CCN)ccc1NS(=O)(=O)C(C)(C)C
InChIInChI=1S/C14H20N2O2S/c1-11-10-12(6-5-9-15)7-8-13(11)16-19(17,18)14(2,3)4/h7-8,10,16H,9,15H2,1-4H3
InChIKeyKUYCYJIVYPHZKR-UHFFFAOYSA-N
MW280.39 g/mol
LogP1.85
Rot. Bonds2

About N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-methylpropane-2-sulfonamide

N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-methylpropane-2-sulfonamide (PubChem CID 63687882) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-methylpropane-2-sulfonamide
PubChem CID63687882
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC NameN-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-methylpropane-2-sulfonamide
SMILESCc1cc(C#CCN)ccc1NS(=O)(=O)C(C)(C)C
InChIInChI=1S/C14H20N2O2S/c1-11-10-12(6-5-9-15)7-8-13(11)16-19(17,18)14(2,3)4/h7-8,10,16H,9,15H2,1-4H3
InChIKeyKUYCYJIVYPHZKR-UHFFFAOYSA-N
XLogP1.85
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-2-methylpropane-2-sulfonamide
CID 81287349
4-(3-aminoprop-1-ynyl)-2-methyl-N-(2-methylpropylsulfamoyl)aniline
CID 114816502
methyl 2-[[4-(3-aminoprop-1-ynyl)-2-methylphenyl]sulfamoyl]propanoate
CID 61459272
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]cyclopentanesulfonamide
CID 105361546
5-(3-aminoprop-1-ynyl)-N-(tert-butylsulfamoyl)-2-methylaniline
CID 114812083
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-tert-butylsulfanylacetamide
CID 60814387
methyl N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]carbamate
CID 60813432
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-methoxy-3-methylbutanamide
CID 103021948
5-(3-aminoprop-1-ynyl)-2-methylbenzenesulfonamide
CID 60846015
N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylpropane-2-sulfonamide
CID 63688636
5-(3-aminoprop-1-ynyl)-N-ethyl-2-methylbenzenesulfonamide
CID 60844439
N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]cyclopropanesulfonamide
CID 64554330

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-methylpropane-2-sulfonamide (CID 63687882) is N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-methylpropane-2-sulfonamide is Cc1cc(C#CCN)ccc1NS(=O)(=O)C(C)(C)C.
What is the InChIKey of N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-methylpropane-2-sulfonamide?
The InChIKey is KUYCYJIVYPHZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-11-10-12(6-5-9-15)7-8-13(11)16-19(17,18)14(2,3)4/h7-8,10,16H,9,15H2,1-4H3.
What are the key properties of N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-methylpropane-2-sulfonamide?
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-methylpropane-2-sulfonamide has a molecular weight of 280.39 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 63687882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).