4-tert-butyl-N-[4-[3-(dimethylamino)propylamino]phenyl]benzenesulfonamide

C21H31N3O2S — CID 112981608

IUPAC4-tert-butyl-N-[4-[3-(dimethylamino)propylamino]phenyl]benzenesulfonamide
SMILESCN(C)CCCNc1ccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H31N3O2S/c1-21(2,3)17-7-13-20(14-8-17)27(25,26)23-19-11-9-18(10-12-19)22-15-6-16-24(4)5/h7-14,22-23H,6,15-16H2,1-5H3
InChIKeyWCNZOXCAXLGGBA-UHFFFAOYSA-N
MW389.57 g/mol
LogP4.15
Rot. Bonds8

About 4-tert-butyl-N-[4-[3-(dimethylamino)propylamino]phenyl]benzenesulfonamide

4-tert-butyl-N-[4-[3-(dimethylamino)propylamino]phenyl]benzenesulfonamide (PubChem CID 112981608) has the molecular formula C21H31N3O2S and a molecular weight of 389.57 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-[3-(dimethylamino)propylamino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-[3-(dimethylamino)propylamino]phenyl]benzenesulfonamide
PubChem CID112981608
Molecular FormulaC21H31N3O2S
Molecular Weight389.57 g/mol
Exact Mass389.21
IUPAC Name4-tert-butyl-N-[4-[3-(dimethylamino)propylamino]phenyl]benzenesulfonamide
SMILESCN(C)CCCNc1ccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H31N3O2S/c1-21(2,3)17-7-13-20(14-8-17)27(25,26)23-19-11-9-18(10-12-19)22-15-6-16-24(4)5/h7-14,22-23H,6,15-16H2,1-5H3
InChIKeyWCNZOXCAXLGGBA-UHFFFAOYSA-N
XLogP4.15
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 54.15
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-[3-(dimethylamino)propylamino]-N-methylbenzenesulfonamide
CID 43383354
N-[4-[3-(dimethylamino)propylamino]phenyl]-3,4-dimethoxybenzenesulfonamide
CID 112981589
4-tert-butyl-N-[4-(prop-2-enylamino)phenyl]benzenesulfonamide
CID 112980197
4-[3-(dimethylamino)propylamino]benzenesulfonamide
CID 23290121
4-tert-butyl-N-[4-[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 2486227
N-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)sulfamoyl]benzamide
CID 109060264
N',N'-dimethyl-N-[4-(trifluoromethyl)phenyl]propane-1,3-diamine
CID 62648258
4-tert-butyl-N-(4-methylsulfonylphenyl)benzenesulfonamide
CID 5185775
N-[6-[3-(dimethylamino)propylamino]-3-pyridinyl]benzenesulfonamide
CID 113010994
N-[4-[3-(dimethylamino)propylamino]phenyl]-2,5-dimethoxybenzenesulfonamide
CID 112981591
N-[6-[3-(dimethylamino)propylamino]-3-pyridinyl]-3,4-dimethylbenzenesulfonamide
CID 113010999
N-[4-(butylamino)phenyl]-4-chlorobenzenesulfonamide
CID 112980277

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-[3-(dimethylamino)propylamino]phenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[4-[3-(dimethylamino)propylamino]phenyl]benzenesulfonamide (CID 112981608) is 4-tert-butyl-N-[4-[3-(dimethylamino)propylamino]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[4-[3-(dimethylamino)propylamino]phenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[4-[3-(dimethylamino)propylamino]phenyl]benzenesulfonamide is CN(C)CCCNc1ccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 4-tert-butyl-N-[4-[3-(dimethylamino)propylamino]phenyl]benzenesulfonamide?
The InChIKey is WCNZOXCAXLGGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2S/c1-21(2,3)17-7-13-20(14-8-17)27(25,26)23-19-11-9-18(10-12-19)22-15-6-16-24(4)5/h7-14,22-23H,6,15-16H2,1-5H3.
What are the key properties of 4-tert-butyl-N-[4-[3-(dimethylamino)propylamino]phenyl]benzenesulfonamide?
4-tert-butyl-N-[4-[3-(dimethylamino)propylamino]phenyl]benzenesulfonamide has a molecular weight of 389.57 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-[3-(dimethylamino)propylamino]phenyl]benzenesulfonamide is sourced from PubChem (CID 112981608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).