4-(2-methylbutan-2-yl)-N-(3-propoxypropyl)benzenesulfonamide

C17H29NO3S — CID 3773087

IUPAC4-(2-methylbutan-2-yl)-N-(3-propoxypropyl)benzenesulfonamide
SMILESCCCOCCCNS(=O)(=O)c1ccc(C(C)(C)CC)cc1
InChIInChI=1S/C17H29NO3S/c1-5-13-21-14-7-12-18-22(19,20)16-10-8-15(9-11-16)17(3,4)6-2/h8-11,18H,5-7,12-14H2,1-4H3
InChIKeyDEXADRVTQRSVMM-UHFFFAOYSA-N
MW327.49 g/mol
LogP3.47
Rot. Bonds10

About 4-(2-methylbutan-2-yl)-N-(3-propoxypropyl)benzenesulfonamide

4-(2-methylbutan-2-yl)-N-(3-propoxypropyl)benzenesulfonamide (PubChem CID 3773087) has the molecular formula C17H29NO3S and a molecular weight of 327.49 g/mol. Its IUPAC name is 4-(2-methylbutan-2-yl)-N-(3-propoxypropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(2-methylbutan-2-yl)-N-(3-propoxypropyl)benzenesulfonamide
PubChem CID3773087
Molecular FormulaC17H29NO3S
Molecular Weight327.49 g/mol
Exact Mass327.19
IUPAC Name4-(2-methylbutan-2-yl)-N-(3-propoxypropyl)benzenesulfonamide
SMILESCCCOCCCNS(=O)(=O)c1ccc(C(C)(C)CC)cc1
InChIInChI=1S/C17H29NO3S/c1-5-13-21-14-7-12-18-22(19,20)16-10-8-15(9-11-16)17(3,4)6-2/h8-11,18H,5-7,12-14H2,1-4H3
InChIKeyDEXADRVTQRSVMM-UHFFFAOYSA-N
XLogP3.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.49
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbutan-2-yl)-N-(3-propoxypropyl)benzenesulfonamide?
The IUPAC name of 4-(2-methylbutan-2-yl)-N-(3-propoxypropyl)benzenesulfonamide (CID 3773087) is 4-(2-methylbutan-2-yl)-N-(3-propoxypropyl)benzenesulfonamide.
What is the SMILES notation for 4-(2-methylbutan-2-yl)-N-(3-propoxypropyl)benzenesulfonamide?
The canonical SMILES for 4-(2-methylbutan-2-yl)-N-(3-propoxypropyl)benzenesulfonamide is CCCOCCCNS(=O)(=O)c1ccc(C(C)(C)CC)cc1.
What is the InChIKey of 4-(2-methylbutan-2-yl)-N-(3-propoxypropyl)benzenesulfonamide?
The InChIKey is DEXADRVTQRSVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO3S/c1-5-13-21-14-7-12-18-22(19,20)16-10-8-15(9-11-16)17(3,4)6-2/h8-11,18H,5-7,12-14H2,1-4H3.
What are the key properties of 4-(2-methylbutan-2-yl)-N-(3-propoxypropyl)benzenesulfonamide?
4-(2-methylbutan-2-yl)-N-(3-propoxypropyl)benzenesulfonamide has a molecular weight of 327.49 g/mol, XLogP of 3.47, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbutan-2-yl)-N-(3-propoxypropyl)benzenesulfonamide is sourced from PubChem (CID 3773087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).