4-[[2-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]butanamide

C13H17N3O3S — CID 60863801

IUPAC4-[[2-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]butanamide
SMILESNCC#Cc1ccccc1S(=O)(=O)NCCCC(N)=O
InChIInChI=1S/C13H17N3O3S/c14-9-3-6-11-5-1-2-7-12(11)20(18,19)16-10-4-8-13(15)17/h1-2,5,7,16H,4,8-10,14H2,(H2,15,17)
InChIKeyRAHCROPEIBDQRC-UHFFFAOYSA-N
MW295.36 g/mol
LogP-0.46
Rot. Bonds6

About 4-[[2-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]butanamide

4-[[2-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]butanamide (PubChem CID 60863801) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 4-[[2-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]butanamide.

Molecular Properties

Compound Name4-[[2-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]butanamide
PubChem CID60863801
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name4-[[2-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]butanamide
SMILESNCC#Cc1ccccc1S(=O)(=O)NCCCC(N)=O
InChIInChI=1S/C13H17N3O3S/c14-9-3-6-11-5-1-2-7-12(11)20(18,19)16-10-4-8-13(15)17/h1-2,5,7,16H,4,8-10,14H2,(H2,15,17)
InChIKeyRAHCROPEIBDQRC-UHFFFAOYSA-N
XLogP-0.46
TPSA115.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]pentanamide
CID 106240784
4-[[2-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]butanamide
CID 60863085
ethyl 2-[[2-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]acetate
CID 60845011
N-butyl-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 60822753
2-[[2-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]-N-cyclopropylacetamide
CID 60844819
2-(3-hydroxyprop-1-ynyl)-N-(2-sulfamoylethyl)benzenesulfonamide
CID 60844580
3-[[4-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]propanamide
CID 54926683
2-(3-aminoprop-1-ynyl)-N-(4-fluorophenyl)benzenesulfonamide
CID 60845512
2-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide
CID 64525744
2-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]sulfonylamino]acetamide
CID 60843766
2-(3-aminoprop-1-ynyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide
CID 107297965
4-[[2-(aminomethyl)phenyl]methylsulfonylamino]butanamide
CID 60865393

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]butanamide?
The IUPAC name of 4-[[2-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]butanamide (CID 60863801) is 4-[[2-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]butanamide.
What is the SMILES notation for 4-[[2-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]butanamide?
The canonical SMILES for 4-[[2-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]butanamide is NCC#Cc1ccccc1S(=O)(=O)NCCCC(N)=O.
What is the InChIKey of 4-[[2-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]butanamide?
The InChIKey is RAHCROPEIBDQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c14-9-3-6-11-5-1-2-7-12(11)20(18,19)16-10-4-8-13(15)17/h1-2,5,7,16H,4,8-10,14H2,(H2,15,17).
What are the key properties of 4-[[2-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]butanamide?
4-[[2-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]butanamide has a molecular weight of 295.36 g/mol, XLogP of -0.46, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]butanamide is sourced from PubChem (CID 60863801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).