4-[2-[5-(propan-2-ylsulfonylamino)pentylamino]ethyl]benzenesulfonamide

C16H29N3O4S2 — CID 70939640

IUPAC4-[2-[5-(propan-2-ylsulfonylamino)pentylamino]ethyl]benzenesulfonamide
SMILESCC(C)S(=O)(=O)NCCCCCNCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H29N3O4S2/c1-14(2)25(22,23)19-12-5-3-4-11-18-13-10-15-6-8-16(9-7-15)24(17,20)21/h6-9,14,18-19H,3-5,10-13H2,1-2H3,(H2,17,20,21)
InChIKeyKTTZGTGTPMZCFR-UHFFFAOYSA-N
MW391.56 g/mol
LogP0.96
Rot. Bonds12

About 4-[2-[5-(propan-2-ylsulfonylamino)pentylamino]ethyl]benzenesulfonamide

4-[2-[5-(propan-2-ylsulfonylamino)pentylamino]ethyl]benzenesulfonamide (PubChem CID 70939640) has the molecular formula C16H29N3O4S2 and a molecular weight of 391.56 g/mol. Its IUPAC name is 4-[2-[5-(propan-2-ylsulfonylamino)pentylamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[5-(propan-2-ylsulfonylamino)pentylamino]ethyl]benzenesulfonamide
PubChem CID70939640
Molecular FormulaC16H29N3O4S2
Molecular Weight391.56 g/mol
Exact Mass391.16
IUPAC Name4-[2-[5-(propan-2-ylsulfonylamino)pentylamino]ethyl]benzenesulfonamide
SMILESCC(C)S(=O)(=O)NCCCCCNCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H29N3O4S2/c1-14(2)25(22,23)19-12-5-3-4-11-18-13-10-15-6-8-16(9-7-15)24(17,20)21/h6-9,14,18-19H,3-5,10-13H2,1-2H3,(H2,17,20,21)
InChIKeyKTTZGTGTPMZCFR-UHFFFAOYSA-N
XLogP0.96
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(propan-2-ylsulfonylamino)propyl]benzenesulfonamide
CID 60906181
4-[3-(propan-2-ylsulfonylamino)propyl]benzenesulfonyl chloride
CID 60905145
4-[2-(3,3-dimethylbutylamino)ethyl]benzenesulfonamide
CID 60687315
4-[3-(ethylsulfonylamino)propyl]benzenesulfonamide
CID 54931498
N-pentyl-2-[2-(4-sulfamoylphenyl)ethylamino]acetamide
CID 109002541
4-nonylbenzenesulfonamide
CID 19845394
N-butan-2-yl-2-[2-(4-sulfamoylphenyl)ethylamino]acetamide
CID 108993382
4-[(3R)-3-aminobutyl]benzenesulfonamide
CID 54189732
2-methyl-N-[3-(4-sulfamoylphenyl)propyl]propanamide
CID 60905744
N'-[2-(4-methylsulfonylphenyl)ethyl]ethane-1,2-diamine
CID 115195453
2-methyl-1-nonyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111385944
(2S)-2-amino-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 22690659

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(propan-2-ylsulfonylamino)pentylamino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[5-(propan-2-ylsulfonylamino)pentylamino]ethyl]benzenesulfonamide (CID 70939640) is 4-[2-[5-(propan-2-ylsulfonylamino)pentylamino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[5-(propan-2-ylsulfonylamino)pentylamino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[5-(propan-2-ylsulfonylamino)pentylamino]ethyl]benzenesulfonamide is CC(C)S(=O)(=O)NCCCCCNCCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[2-[5-(propan-2-ylsulfonylamino)pentylamino]ethyl]benzenesulfonamide?
The InChIKey is KTTZGTGTPMZCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O4S2/c1-14(2)25(22,23)19-12-5-3-4-11-18-13-10-15-6-8-16(9-7-15)24(17,20)21/h6-9,14,18-19H,3-5,10-13H2,1-2H3,(H2,17,20,21).
What are the key properties of 4-[2-[5-(propan-2-ylsulfonylamino)pentylamino]ethyl]benzenesulfonamide?
4-[2-[5-(propan-2-ylsulfonylamino)pentylamino]ethyl]benzenesulfonamide has a molecular weight of 391.56 g/mol, XLogP of 0.96, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-(propan-2-ylsulfonylamino)pentylamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 70939640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).