N-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]prop-2-yne-1-sulfonamide

C15H23N3O2S — CID 7497946

IUPACN-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]prop-2-yne-1-sulfonamide
SMILESC#CCS(=O)(=O)NC[C@H](c1ccc(N(C)C)cc1)N(C)C
InChIInChI=1S/C15H23N3O2S/c1-6-11-21(19,20)16-12-15(18(4)5)13-7-9-14(10-8-13)17(2)3/h1,7-10,15-16H,11-12H2,2-5H3/t15-/m1/s1
InChIKeyQNHSDGKBTBMBDQ-OAHLLOKOSA-N
MW309.44 g/mol
LogP0.91
Rot. Bonds7

About N-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]prop-2-yne-1-sulfonamide

N-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]prop-2-yne-1-sulfonamide (PubChem CID 7497946) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is N-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]prop-2-yne-1-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]prop-2-yne-1-sulfonamide
PubChem CID7497946
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC NameN-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]prop-2-yne-1-sulfonamide
SMILESC#CCS(=O)(=O)NC[C@H](c1ccc(N(C)C)cc1)N(C)C
InChIInChI=1S/C15H23N3O2S/c1-6-11-21(19,20)16-12-15(18(4)5)13-7-9-14(10-8-13)17(2)3/h1,7-10,15-16H,11-12H2,2-5H3/t15-/m1/s1
InChIKeyQNHSDGKBTBMBDQ-OAHLLOKOSA-N
XLogP0.91
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]ethanesulfonamide
CID 43956477
N-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]propane-1-sulfonamide
CID 7497762
N-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-2-phenylethanesulfonamide
CID 7497942
N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]prop-2-yne-1-sulfonamide
CID 43957122
N-[(2R)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-2-fluorobenzenesulfonamide
CID 7497838
N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]prop-2-yne-1-sulfonamide
CID 7498454
N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]prop-2-yne-1-sulfonamide
CID 43956633
N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-4-fluorobenzenesulfonamide
CID 20962685
N-[(2R)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-fluorobenzenesulfonamide
CID 7497842
N-[(2R)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]naphthalene-2-sulfonamide
CID 7497879
N-[2-(dimethylamino)-2-phenylethyl]propane-1-sulfonamide
CID 60648817
N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-2,5-dimethylbenzenesulfonamide
CID 20962689

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]prop-2-yne-1-sulfonamide?
The IUPAC name of N-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]prop-2-yne-1-sulfonamide (CID 7497946) is N-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]prop-2-yne-1-sulfonamide.
What is the SMILES notation for N-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]prop-2-yne-1-sulfonamide?
The canonical SMILES for N-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]prop-2-yne-1-sulfonamide is C#CCS(=O)(=O)NC[C@H](c1ccc(N(C)C)cc1)N(C)C.
What is the InChIKey of N-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]prop-2-yne-1-sulfonamide?
The InChIKey is QNHSDGKBTBMBDQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-6-11-21(19,20)16-12-15(18(4)5)13-7-9-14(10-8-13)17(2)3/h1,7-10,15-16H,11-12H2,2-5H3/t15-/m1/s1.
What are the key properties of N-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]prop-2-yne-1-sulfonamide?
N-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]prop-2-yne-1-sulfonamide has a molecular weight of 309.44 g/mol, XLogP of 0.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]prop-2-yne-1-sulfonamide is sourced from PubChem (CID 7497946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).