4-[4-[4-(tert-butylsulfonylmethyl)phenyl]butyl]benzenesulfonamide

C21H29NO4S2 — CID 157187047

IUPAC4-[4-[4-(tert-butylsulfonylmethyl)phenyl]butyl]benzenesulfonamide
SMILESCC(C)(C)S(=O)(=O)Cc1ccc(CCCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C21H29NO4S2/c1-21(2,3)27(23,24)16-19-10-8-17(9-11-19)6-4-5-7-18-12-14-20(15-13-18)28(22,25)26/h8-15H,4-7,16H2,1-3H3,(H2,22,25,26)
InChIKeyAWXIDAPFESOQSS-UHFFFAOYSA-N
MW423.60 g/mol
LogP3.61
Rot. Bonds8

About 4-[4-[4-(tert-butylsulfonylmethyl)phenyl]butyl]benzenesulfonamide

4-[4-[4-(tert-butylsulfonylmethyl)phenyl]butyl]benzenesulfonamide (PubChem CID 157187047) has the molecular formula C21H29NO4S2 and a molecular weight of 423.60 g/mol. Its IUPAC name is 4-[4-[4-(tert-butylsulfonylmethyl)phenyl]butyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[4-(tert-butylsulfonylmethyl)phenyl]butyl]benzenesulfonamide
PubChem CID157187047
Molecular FormulaC21H29NO4S2
Molecular Weight423.60 g/mol
Exact Mass423.15
IUPAC Name4-[4-[4-(tert-butylsulfonylmethyl)phenyl]butyl]benzenesulfonamide
SMILESCC(C)(C)S(=O)(=O)Cc1ccc(CCCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C21H29NO4S2/c1-21(2,3)27(23,24)16-19-10-8-17(9-11-19)6-4-5-7-18-12-14-20(15-13-18)28(22,25)26/h8-15H,4-7,16H2,1-3H3,(H2,22,25,26)
InChIKeyAWXIDAPFESOQSS-UHFFFAOYSA-N
XLogP3.61
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.60
LogP ≤ 53.61
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-nonylbenzenesulfonamide
CID 19845394
1-(tert-butylsulfonylmethyl)-4-(2-cyclopropylethyl)benzene
CID 59545292
8-(4-sulfamoylphenyl)octanamide
CID 67422603
4-(4-sulfamoylphenyl)butanamide
CID 145476026
4-(2-amino-2-methylpropyl)benzenesulfonamide
CID 130155148
N-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]methanesulfonamide
CID 159770469
4-[3-(ethylsulfonylamino)propyl]benzenesulfonamide
CID 54931498
4-[(3R)-3-aminobutyl]benzenesulfonamide
CID 54189732
4-[2-(3,3-dimethylbutylamino)ethyl]benzenesulfonamide
CID 60687315
[4-(tert-butylsulfonylmethyl)phenyl]boronic acid
CID 165352341
4-[3-(propan-2-ylsulfonylamino)propyl]benzenesulfonamide
CID 60906181
4-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide
CID 170862464

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(tert-butylsulfonylmethyl)phenyl]butyl]benzenesulfonamide?
The IUPAC name of 4-[4-[4-(tert-butylsulfonylmethyl)phenyl]butyl]benzenesulfonamide (CID 157187047) is 4-[4-[4-(tert-butylsulfonylmethyl)phenyl]butyl]benzenesulfonamide.
What is the SMILES notation for 4-[4-[4-(tert-butylsulfonylmethyl)phenyl]butyl]benzenesulfonamide?
The canonical SMILES for 4-[4-[4-(tert-butylsulfonylmethyl)phenyl]butyl]benzenesulfonamide is CC(C)(C)S(=O)(=O)Cc1ccc(CCCCc2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[4-[4-(tert-butylsulfonylmethyl)phenyl]butyl]benzenesulfonamide?
The InChIKey is AWXIDAPFESOQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4S2/c1-21(2,3)27(23,24)16-19-10-8-17(9-11-19)6-4-5-7-18-12-14-20(15-13-18)28(22,25)26/h8-15H,4-7,16H2,1-3H3,(H2,22,25,26).
What are the key properties of 4-[4-[4-(tert-butylsulfonylmethyl)phenyl]butyl]benzenesulfonamide?
4-[4-[4-(tert-butylsulfonylmethyl)phenyl]butyl]benzenesulfonamide has a molecular weight of 423.60 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(tert-butylsulfonylmethyl)phenyl]butyl]benzenesulfonamide is sourced from PubChem (CID 157187047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).