4-(3-aminoprop-1-ynyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide

C15H23N3O2S — CID 62640361

IUPAC4-(3-aminoprop-1-ynyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
SMILESCC(C)N(C)CCNS(=O)(=O)c1ccc(C#CCN)cc1
InChIInChI=1S/C15H23N3O2S/c1-13(2)18(3)12-11-17-21(19,20)15-8-6-14(7-9-15)5-4-10-16/h6-9,13,17H,10-12,16H2,1-3H3
InChIKeyCQLABXNNOAKFPC-UHFFFAOYSA-N
MW309.44 g/mol
LogP0.62
Rot. Bonds6

About 4-(3-aminoprop-1-ynyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide

4-(3-aminoprop-1-ynyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide (PubChem CID 62640361) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
PubChem CID62640361
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name4-(3-aminoprop-1-ynyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
SMILESCC(C)N(C)CCNS(=O)(=O)c1ccc(C#CCN)cc1
InChIInChI=1S/C15H23N3O2S/c1-13(2)18(3)12-11-17-21(19,20)15-8-6-14(7-9-15)5-4-10-16/h6-9,13,17H,10-12,16H2,1-3H3
InChIKeyCQLABXNNOAKFPC-UHFFFAOYSA-N
XLogP0.62
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide (CID 62640361) is 4-(3-aminoprop-1-ynyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide is CC(C)N(C)CCNS(=O)(=O)c1ccc(C#CCN)cc1.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide?
The InChIKey is CQLABXNNOAKFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-13(2)18(3)12-11-17-21(19,20)15-8-6-14(7-9-15)5-4-10-16/h6-9,13,17H,10-12,16H2,1-3H3.
What are the key properties of 4-(3-aminoprop-1-ynyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide?
4-(3-aminoprop-1-ynyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide has a molecular weight of 309.44 g/mol, XLogP of 0.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 62640361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).