4-methylsulfonyl-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide

C13H22N2O4S2 — CID 43606848

IUPAC4-methylsulfonyl-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide
SMILESCC(C)NCCCNS(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H22N2O4S2/c1-11(2)14-9-4-10-15-21(18,19)13-7-5-12(6-8-13)20(3,16)17/h5-8,11,14-15H,4,9-10H2,1-3H3
InChIKeyOWORHCIEOSALFP-UHFFFAOYSA-N
MW334.46 g/mol
LogP0.76
Rot. Bonds8

About 4-methylsulfonyl-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide

4-methylsulfonyl-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide (PubChem CID 43606848) has the molecular formula C13H22N2O4S2 and a molecular weight of 334.46 g/mol. Its IUPAC name is 4-methylsulfonyl-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methylsulfonyl-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide
PubChem CID43606848
Molecular FormulaC13H22N2O4S2
Molecular Weight334.46 g/mol
Exact Mass334.10
IUPAC Name4-methylsulfonyl-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide
SMILESCC(C)NCCCNS(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H22N2O4S2/c1-11(2)14-9-4-10-15-21(18,19)13-7-5-12(6-8-13)20(3,16)17/h5-8,11,14-15H,4,9-10H2,1-3H3
InChIKeyOWORHCIEOSALFP-UHFFFAOYSA-N
XLogP0.76
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,5-difluoro-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide
CID 43606868
4-iodo-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide
CID 62663707
N-[2-(benzenesulfonamido)ethyl]-4-methylsulfonylbenzenesulfonamide
CID 166199176
4-(4-methylsulfonylphenyl)sulfanyl-N-propan-2-ylbutan-1-amine
CID 55174437
2-methyl-5-[3-(propan-2-ylamino)propylsulfamoyl]benzamide
CID 43606850
4-methoxy-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide
CID 62663524
3-methoxy-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide
CID 81259985
2,6-difluoro-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide
CID 43606877
N-[3-(2-methoxyethoxy)propyl]-4-methylsulfonylbenzenesulfonamide
CID 55559817
N-(2-methylsulfonylethyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 60926017
4-methoxy-N-[3-[(4-methoxyphenyl)sulfonylamino]propyl]benzenesulfonamide
CID 2164945
1-(propan-2-ylamino)-3-(sulfamoylamino)propane
CID 114959323

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide?
The IUPAC name of 4-methylsulfonyl-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide (CID 43606848) is 4-methylsulfonyl-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide.
What is the SMILES notation for 4-methylsulfonyl-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide?
The canonical SMILES for 4-methylsulfonyl-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide is CC(C)NCCCNS(=O)(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 4-methylsulfonyl-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide?
The InChIKey is OWORHCIEOSALFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S2/c1-11(2)14-9-4-10-15-21(18,19)13-7-5-12(6-8-13)20(3,16)17/h5-8,11,14-15H,4,9-10H2,1-3H3.
What are the key properties of 4-methylsulfonyl-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide?
4-methylsulfonyl-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide has a molecular weight of 334.46 g/mol, XLogP of 0.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide is sourced from PubChem (CID 43606848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).