N-(2-tert-butylsulfanylethyl)-3-chloro-4-methoxybenzenesulfonamide

C13H20ClNO3S2 — CID 2228276

IUPACN-(2-tert-butylsulfanylethyl)-3-chloro-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCSC(C)(C)C)cc1Cl
InChIInChI=1S/C13H20ClNO3S2/c1-13(2,3)19-8-7-15-20(16,17)10-5-6-12(18-4)11(14)9-10/h5-6,9,15H,7-8H2,1-4H3
InChIKeyIQRWPRDOGBWULT-UHFFFAOYSA-N
MW337.89 g/mol
LogP3.16
Rot. Bonds6

About N-(2-tert-butylsulfanylethyl)-3-chloro-4-methoxybenzenesulfonamide

N-(2-tert-butylsulfanylethyl)-3-chloro-4-methoxybenzenesulfonamide (PubChem CID 2228276) has the molecular formula C13H20ClNO3S2 and a molecular weight of 337.89 g/mol. Its IUPAC name is N-(2-tert-butylsulfanylethyl)-3-chloro-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(2-tert-butylsulfanylethyl)-3-chloro-4-methoxybenzenesulfonamide
PubChem CID2228276
Molecular FormulaC13H20ClNO3S2
Molecular Weight337.89 g/mol
Exact Mass337.06
IUPAC NameN-(2-tert-butylsulfanylethyl)-3-chloro-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCSC(C)(C)C)cc1Cl
InChIInChI=1S/C13H20ClNO3S2/c1-13(2,3)19-8-7-15-20(16,17)10-5-6-12(18-4)11(14)9-10/h5-6,9,15H,7-8H2,1-4H3
InChIKeyIQRWPRDOGBWULT-UHFFFAOYSA-N
XLogP3.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.89
LogP ≤ 53.16
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)-3-chloro-4-methoxybenzenesulfonamide?
The IUPAC name of N-(2-tert-butylsulfanylethyl)-3-chloro-4-methoxybenzenesulfonamide (CID 2228276) is N-(2-tert-butylsulfanylethyl)-3-chloro-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-(2-tert-butylsulfanylethyl)-3-chloro-4-methoxybenzenesulfonamide?
The canonical SMILES for N-(2-tert-butylsulfanylethyl)-3-chloro-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCCSC(C)(C)C)cc1Cl.
What is the InChIKey of N-(2-tert-butylsulfanylethyl)-3-chloro-4-methoxybenzenesulfonamide?
The InChIKey is IQRWPRDOGBWULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO3S2/c1-13(2,3)19-8-7-15-20(16,17)10-5-6-12(18-4)11(14)9-10/h5-6,9,15H,7-8H2,1-4H3.
What are the key properties of N-(2-tert-butylsulfanylethyl)-3-chloro-4-methoxybenzenesulfonamide?
N-(2-tert-butylsulfanylethyl)-3-chloro-4-methoxybenzenesulfonamide has a molecular weight of 337.89 g/mol, XLogP of 3.16, 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)-3-chloro-4-methoxybenzenesulfonamide is sourced from PubChem (CID 2228276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).