N-(2-tert-butylsulfanylethyl)-4-methoxybenzenesulfonamide

C13H21NO3S2 — CID 2271711

IUPACN-(2-tert-butylsulfanylethyl)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCSC(C)(C)C)cc1
InChIInChI=1S/C13H21NO3S2/c1-13(2,3)18-10-9-14-19(15,16)12-7-5-11(17-4)6-8-12/h5-8,14H,9-10H2,1-4H3
InChIKeyLPFQUHHLMZNMKA-UHFFFAOYSA-N
MW303.45 g/mol
LogP2.51
Rot. Bonds6

About N-(2-tert-butylsulfanylethyl)-4-methoxybenzenesulfonamide

N-(2-tert-butylsulfanylethyl)-4-methoxybenzenesulfonamide (PubChem CID 2271711) has the molecular formula C13H21NO3S2 and a molecular weight of 303.45 g/mol. Its IUPAC name is N-(2-tert-butylsulfanylethyl)-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(2-tert-butylsulfanylethyl)-4-methoxybenzenesulfonamide
PubChem CID2271711
Molecular FormulaC13H21NO3S2
Molecular Weight303.45 g/mol
Exact Mass303.10
IUPAC NameN-(2-tert-butylsulfanylethyl)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCSC(C)(C)C)cc1
InChIInChI=1S/C13H21NO3S2/c1-13(2,3)18-10-9-14-19(15,16)12-7-5-11(17-4)6-8-12/h5-8,14H,9-10H2,1-4H3
InChIKeyLPFQUHHLMZNMKA-UHFFFAOYSA-N
XLogP2.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 52.51
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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Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfanylethyl)-4-methoxybenzenesulfonamide?
The IUPAC name of N-(2-tert-butylsulfanylethyl)-4-methoxybenzenesulfonamide (CID 2271711) is N-(2-tert-butylsulfanylethyl)-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-(2-tert-butylsulfanylethyl)-4-methoxybenzenesulfonamide?
The canonical SMILES for N-(2-tert-butylsulfanylethyl)-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCCSC(C)(C)C)cc1.
What is the InChIKey of N-(2-tert-butylsulfanylethyl)-4-methoxybenzenesulfonamide?
The InChIKey is LPFQUHHLMZNMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S2/c1-13(2,3)18-10-9-14-19(15,16)12-7-5-11(17-4)6-8-12/h5-8,14H,9-10H2,1-4H3.
What are the key properties of N-(2-tert-butylsulfanylethyl)-4-methoxybenzenesulfonamide?
N-(2-tert-butylsulfanylethyl)-4-methoxybenzenesulfonamide has a molecular weight of 303.45 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfanylethyl)-4-methoxybenzenesulfonamide is sourced from PubChem (CID 2271711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).