4-[3-(propan-2-ylsulfonylamino)propyl]benzenesulfonyl chloride

C12H18ClNO4S2 — CID 60905145

IUPAC4-[3-(propan-2-ylsulfonylamino)propyl]benzenesulfonyl chloride
SMILESCC(C)S(=O)(=O)NCCCc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C12H18ClNO4S2/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
InChIKeySSSIYXRWLVTVDJ-UHFFFAOYSA-N
MW339.87 g/mol
LogP1.87
Rot. Bonds7

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

4-[3-(propan-2-ylsulfonylamino)propyl]benzenesulfonyl chloride (PubChem CID 60905145) has the molecular formula C12H18ClNO4S2 and a molecular weight of 339.87 g/mol. Its IUPAC name is 4-[3-(propan-2-ylsulfonylamino)propyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name4-[3-(propan-2-ylsulfonylamino)propyl]benzenesulfonyl chloride
PubChem CID60905145
Molecular FormulaC12H18ClNO4S2
Molecular Weight339.87 g/mol
Exact Mass339.04
IUPAC Name4-[3-(propan-2-ylsulfonylamino)propyl]benzenesulfonyl chloride
SMILESCC(C)S(=O)(=O)NCCCc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C12H18ClNO4S2/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
InChIKeySSSIYXRWLVTVDJ-UHFFFAOYSA-N
XLogP1.87
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-[5-(propan-2-ylsulfonylamino)pentylamino]ethyl]benzenesulfonamide
CID 70939640
4-[3-(2,2-dimethylpropanoylamino)propyl]benzenesulfonyl chloride
CID 60906391
4-[3-(hexanoylamino)propyl]benzenesulfonyl chloride
CID 60906285
4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]benzenesulfonyl chloride
CID 15166823
4-[2-(2-ethylbutanoylamino)ethyl]benzenesulfonyl chloride
CID 43133869
N-[2-(4-propan-2-ylsulfonylphenyl)ethyl]methanesulfonamide
CID 110790782
N-(4-butylphenyl)-6-(propan-2-ylsulfonylamino)hexanamide
CID 20630493
4-[(2S)-2-(methylamino)propyl]benzenesulfonyl chloride
CID 163626760
[2-(4-propan-2-ylsulfonylphenyl)ethylamino]methanol
CID 115229349
4-[3-(ethylsulfonylamino)propyl]benzenesulfonamide
CID 54931498
N-[3-[4-(dimethylamino)phenyl]propyl]-4-ethylbenzenesulfonamide
CID 16890812

Frequently Asked Questions

What is the IUPAC name of 4-[3-(propan-2-ylsulfonylamino)propyl]benzenesulfonyl chloride?
The IUPAC name of 4-[3-(propan-2-ylsulfonylamino)propyl]benzenesulfonyl chloride (CID 60905145) is 4-[3-(propan-2-ylsulfonylamino)propyl]benzenesulfonyl chloride.
What is the SMILES notation for 4-[3-(propan-2-ylsulfonylamino)propyl]benzenesulfonyl chloride?
The canonical SMILES for 4-[3-(propan-2-ylsulfonylamino)propyl]benzenesulfonyl chloride is CC(C)S(=O)(=O)NCCCc1ccc(S(=O)(=O)Cl)cc1.
What is the InChIKey of 4-[3-(propan-2-ylsulfonylamino)propyl]benzenesulfonyl chloride?
The InChIKey is SSSIYXRWLVTVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO4S2/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.
What are the key properties of 4-[3-(propan-2-ylsulfonylamino)propyl]benzenesulfonyl chloride?
4-[3-(propan-2-ylsulfonylamino)propyl]benzenesulfonyl chloride has a molecular weight of 339.87 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(propan-2-ylsulfonylamino)propyl]benzenesulfonyl chloride is sourced from PubChem (CID 60905145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).