3-[[4-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]propanamide

C12H15N3O3S — CID 54926683

IUPAC3-[[4-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]propanamide
SMILESNCC#Cc1ccc(S(=O)(=O)NCCC(N)=O)cc1
InChIInChI=1S/C12H15N3O3S/c13-8-1-2-10-3-5-11(6-4-10)19(17,18)15-9-7-12(14)16/h3-6,15H,7-9,13H2,(H2,14,16)
InChIKeyNMYHNXOEECOKAA-UHFFFAOYSA-N
MW281.34 g/mol
LogP-0.85
Rot. Bonds5

About 3-[[4-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]propanamide

3-[[4-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]propanamide (PubChem CID 54926683) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 3-[[4-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]propanamide.

Molecular Properties

Compound Name3-[[4-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]propanamide
PubChem CID54926683
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name3-[[4-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]propanamide
SMILESNCC#Cc1ccc(S(=O)(=O)NCCC(N)=O)cc1
InChIInChI=1S/C12H15N3O3S/c13-8-1-2-10-3-5-11(6-4-10)19(17,18)15-9-7-12(14)16/h3-6,15H,7-9,13H2,(H2,14,16)
InChIKeyNMYHNXOEECOKAA-UHFFFAOYSA-N
XLogP-0.85
TPSA115.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 5-0.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]butanamide
CID 60863260
4-(3-aminoprop-1-ynyl)-N-(4-methylpentyl)benzenesulfonamide
CID 63004010
4-(3-aminoprop-1-ynyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
CID 62640361
5-[[5-(3-aminoprop-1-ynyl)-3-pyridinyl]sulfonylamino]pentanamide
CID 106240785
4-(3-aminoprop-1-ynyl)-N-benzylbenzenesulfonamide
CID 60845155
methyl 2-[[4-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]propanoate
CID 61498035
4-(3-aminoprop-1-ynyl)-N-(2-pyrazol-1-ylethyl)benzenesulfonamide
CID 61461366
3-[[4-(2-amino-2-sulfanylideneethyl)phenyl]sulfonylamino]propanamide
CID 79184838
3-[[4-(propylamino)phenyl]sulfonylamino]propanamide
CID 62146441
4-(3-aminoprop-1-ynyl)-N-(pyridazin-3-ylmethyl)benzenesulfonamide
CID 106897525
4-(3-hydroxyprop-1-ynyl)-N-propylbenzenesulfonamide
CID 60824098
4-[[2-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]butanamide
CID 60863801

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]propanamide?
The IUPAC name of 3-[[4-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]propanamide (CID 54926683) is 3-[[4-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]propanamide.
What is the SMILES notation for 3-[[4-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]propanamide?
The canonical SMILES for 3-[[4-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]propanamide is NCC#Cc1ccc(S(=O)(=O)NCCC(N)=O)cc1.
What is the InChIKey of 3-[[4-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]propanamide?
The InChIKey is NMYHNXOEECOKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c13-8-1-2-10-3-5-11(6-4-10)19(17,18)15-9-7-12(14)16/h3-6,15H,7-9,13H2,(H2,14,16).
What are the key properties of 3-[[4-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]propanamide?
3-[[4-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]propanamide has a molecular weight of 281.34 g/mol, XLogP of -0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]propanamide is sourced from PubChem (CID 54926683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).