4-[3-(propan-2-ylsulfonylamino)propyl]benzenesulfonamide

C12H20N2O4S2 — CID 60906181

IUPAC4-[3-(propan-2-ylsulfonylamino)propyl]benzenesulfonamide
SMILESCC(C)S(=O)(=O)NCCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H20N2O4S2/c1-10(2)20(17,18)14-9-3-4-11-5-7-12(8-6-11)19(13,15)16/h5-8,10,14H,3-4,9H2,1-2H3,(H2,13,15,16)
InChIKeyBLTWLCKIFAEDBD-UHFFFAOYSA-N
MW320.44 g/mol
LogP0.59
Rot. Bonds7

About 4-[3-(propan-2-ylsulfonylamino)propyl]benzenesulfonamide

4-[3-(propan-2-ylsulfonylamino)propyl]benzenesulfonamide (PubChem CID 60906181) has the molecular formula C12H20N2O4S2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 4-[3-(propan-2-ylsulfonylamino)propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(propan-2-ylsulfonylamino)propyl]benzenesulfonamide
PubChem CID60906181
Molecular FormulaC12H20N2O4S2
Molecular Weight320.44 g/mol
Exact Mass320.09
IUPAC Name4-[3-(propan-2-ylsulfonylamino)propyl]benzenesulfonamide
SMILESCC(C)S(=O)(=O)NCCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H20N2O4S2/c1-10(2)20(17,18)14-9-3-4-11-5-7-12(8-6-11)19(13,15)16/h5-8,10,14H,3-4,9H2,1-2H3,(H2,13,15,16)
InChIKeyBLTWLCKIFAEDBD-UHFFFAOYSA-N
XLogP0.59
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[5-(propan-2-ylsulfonylamino)pentylamino]ethyl]benzenesulfonamide
CID 70939640
4-[3-(propan-2-ylsulfonylamino)propyl]benzenesulfonyl chloride
CID 60905145
4-[3-(ethylsulfonylamino)propyl]benzenesulfonamide
CID 54931498
2-methyl-N-[3-(4-sulfamoylphenyl)propyl]propanamide
CID 60905744
4-[3-(cyclopropylsulfonylamino)propyl]benzenesulfonamide
CID 64553058
4-nonylbenzenesulfonamide
CID 19845394
4-[3-[(2-methylphenyl)methylsulfonylamino]propyl]benzenesulfonamide
CID 110293809
4-[(3R)-3-aminobutyl]benzenesulfonamide
CID 54189732
4-[2-(3,3-dimethylbutylamino)ethyl]benzenesulfonamide
CID 60687315
(2S)-2-amino-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 22690659
3-(4-chlorophenyl)-2-methyl-N-[3-(4-sulfamoylphenyl)propyl]propanamide
CID 110310771
5-amino-2-methyl-N-[2-(4-sulfamoylphenyl)ethyl]pentanamide
CID 104684895

Frequently Asked Questions

What is the IUPAC name of 4-[3-(propan-2-ylsulfonylamino)propyl]benzenesulfonamide?
The IUPAC name of 4-[3-(propan-2-ylsulfonylamino)propyl]benzenesulfonamide (CID 60906181) is 4-[3-(propan-2-ylsulfonylamino)propyl]benzenesulfonamide.
What is the SMILES notation for 4-[3-(propan-2-ylsulfonylamino)propyl]benzenesulfonamide?
The canonical SMILES for 4-[3-(propan-2-ylsulfonylamino)propyl]benzenesulfonamide is CC(C)S(=O)(=O)NCCCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[3-(propan-2-ylsulfonylamino)propyl]benzenesulfonamide?
The InChIKey is BLTWLCKIFAEDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S2/c1-10(2)20(17,18)14-9-3-4-11-5-7-12(8-6-11)19(13,15)16/h5-8,10,14H,3-4,9H2,1-2H3,(H2,13,15,16).
What are the key properties of 4-[3-(propan-2-ylsulfonylamino)propyl]benzenesulfonamide?
4-[3-(propan-2-ylsulfonylamino)propyl]benzenesulfonamide has a molecular weight of 320.44 g/mol, XLogP of 0.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(propan-2-ylsulfonylamino)propyl]benzenesulfonamide is sourced from PubChem (CID 60906181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).