2-(3-aminoprop-1-ynyl)-4-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide

C15H16N2O2S2 — CID 60845884

IUPAC2-(3-aminoprop-1-ynyl)-4-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2cccs2)c(C#CCN)c1
InChIInChI=1S/C15H16N2O2S2/c1-12-6-7-15(13(10-12)4-2-8-16)21(18,19)17-11-14-5-3-9-20-14/h3,5-7,9-10,17H,8,11,16H2,1H3
InChIKeyHQHAFQAJYOVNHS-UHFFFAOYSA-N
MW320.44 g/mol
LogP1.85
Rot. Bonds4

About 2-(3-aminoprop-1-ynyl)-4-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide

2-(3-aminoprop-1-ynyl)-4-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide (PubChem CID 60845884) has the molecular formula C15H16N2O2S2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-4-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-4-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
PubChem CID60845884
Molecular FormulaC15H16N2O2S2
Molecular Weight320.44 g/mol
Exact Mass320.07
IUPAC Name2-(3-aminoprop-1-ynyl)-4-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2cccs2)c(C#CCN)c1
InChIInChI=1S/C15H16N2O2S2/c1-12-6-7-15(13(10-12)4-2-8-16)21(18,19)17-11-14-5-3-9-20-14/h3,5-7,9-10,17H,8,11,16H2,1H3
InChIKeyHQHAFQAJYOVNHS-UHFFFAOYSA-N
XLogP1.85
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N2-[(4-methylphenyl)methyl]thiophene-2,5-disulfonamide
CID 444607
N-benzylthiophene-2-sulfonamide
CID 765826
4-Methyl-N-[2-(thiophen-2-yl)ethyl]benzene-1-sulfonamide
CID 711102
N-[1-(4-methylphenyl)propyl]thiophene-2-sulfonamide
CID 4768760
2,4,5-trimethyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 6461005
4-cyano-N-[(2,5-dimethylthiophen-3-yl)methyl]benzenesulfonamide
CID 141518723
N-(4-methylbenzyl)-N'-(2-thienylmethyl)sulfamide
CID 1475434
N-[4-(aminosulfonyl)benzyl]-2,5-dimethylthiophene-3-sulfonamide
CID 3238507
2,4,6-trimethyl-N-(2-(phenylsulfonyl)-2-(thiophen-2-yl)ethyl)benzenesulfonamide
CID 16032961
4-[4-(Butylaminomethyl)phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride
CID 45265187
N-[2-(4-sulfamoylphenyl)ethyl]thiophene-2-sulfonamide
CID 2218991
N-benzyl-5-methyl-2-thiophenesulfonamide
CID 2241007

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-4-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-4-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide (CID 60845884) is 2-(3-aminoprop-1-ynyl)-4-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-4-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-4-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)NCc2cccs2)c(C#CCN)c1.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-4-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The InChIKey is HQHAFQAJYOVNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S2/c1-12-6-7-15(13(10-12)4-2-8-16)21(18,19)17-11-14-5-3-9-20-14/h3,5-7,9-10,17H,8,11,16H2,1H3.
What are the key properties of 2-(3-aminoprop-1-ynyl)-4-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide?
2-(3-aminoprop-1-ynyl)-4-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide has a molecular weight of 320.44 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-1-ynyl)-4-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 60845884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).