N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-5-ethylthiophene-2-sulfonamide

C17H20N2O2S2 — CID 90554362

IUPACN-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-5-ethylthiophene-2-sulfonamide
SMILESCCc1ccc(S(=O)(=O)NCC#Cc2ccc(N(C)C)cc2)s1
InChIInChI=1S/C17H20N2O2S2/c1-4-16-11-12-17(22-16)23(20,21)18-13-5-6-14-7-9-15(10-8-14)19(2)3/h7-12,18H,4,13H2,1-3H3
InChIKeyHWAUCOMKAIHSBV-UHFFFAOYSA-N
MW348.49 g/mol
LogP2.71
Rot. Bonds5

About N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-5-ethylthiophene-2-sulfonamide

N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-5-ethylthiophene-2-sulfonamide (PubChem CID 90554362) has the molecular formula C17H20N2O2S2 and a molecular weight of 348.49 g/mol. Its IUPAC name is N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-5-ethylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-5-ethylthiophene-2-sulfonamide
PubChem CID90554362
Molecular FormulaC17H20N2O2S2
Molecular Weight348.49 g/mol
Exact Mass348.10
IUPAC NameN-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-5-ethylthiophene-2-sulfonamide
SMILESCCc1ccc(S(=O)(=O)NCC#Cc2ccc(N(C)C)cc2)s1
InChIInChI=1S/C17H20N2O2S2/c1-4-16-11-12-17(22-16)23(20,21)18-13-5-6-14-7-9-15(10-8-14)19(2)3/h7-12,18H,4,13H2,1-3H3
InChIKeyHWAUCOMKAIHSBV-UHFFFAOYSA-N
XLogP2.71
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 52.71
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

5-ethyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]thiophene-2-sulfonamide
CID 90554008
N-(cyanomethyl)-5-ethylthiophene-2-sulfonamide
CID 61454174
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3,4-dimethoxybenzenesulfonamide
CID 90554337
5-ethyl-N-(4-morpholin-4-ylbut-2-ynyl)thiophene-2-sulfonamide
CID 71792745
N-(2-amino-2-methylpropyl)-5-ethylthiophene-2-sulfonamide
CID 115303410
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-nitrobenzenesulfonamide
CID 90554348
5-ethyl-N-(2-oxopropyl)thiophene-2-sulfonamide
CID 64994375
5-ethyl-N-(2-ethylbutyl)thiophene-2-sulfonamide
CID 115613311
N-[(E)-4-chlorobut-2-enyl]-5-ethylthiophene-2-sulfonamide
CID 81429511
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3-(trifluoromethyl)benzenesulfonamide
CID 90554379
5-ethyl-N-(2-methylprop-2-enyl)thiophene-2-sulfonamide
CID 114616513
N-(3-bromopropyl)-5-ethylthiophene-2-sulfonamide
CID 61454391

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-5-ethylthiophene-2-sulfonamide?
The IUPAC name of N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-5-ethylthiophene-2-sulfonamide (CID 90554362) is N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-5-ethylthiophene-2-sulfonamide.
What is the SMILES notation for N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-5-ethylthiophene-2-sulfonamide?
The canonical SMILES for N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-5-ethylthiophene-2-sulfonamide is CCc1ccc(S(=O)(=O)NCC#Cc2ccc(N(C)C)cc2)s1.
What is the InChIKey of N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-5-ethylthiophene-2-sulfonamide?
The InChIKey is HWAUCOMKAIHSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S2/c1-4-16-11-12-17(22-16)23(20,21)18-13-5-6-14-7-9-15(10-8-14)19(2)3/h7-12,18H,4,13H2,1-3H3.
What are the key properties of N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-5-ethylthiophene-2-sulfonamide?
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-5-ethylthiophene-2-sulfonamide has a molecular weight of 348.49 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-5-ethylthiophene-2-sulfonamide is sourced from PubChem (CID 90554362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).