N-ethylsulfanyl-N-methyl-4-(2,2,5,5-tetramethylhexan-3-yl)benzenesulfonamide

C19H33NO2S2 — CID 123158664

IUPACN-ethylsulfanyl-N-methyl-4-(2,2,5,5-tetramethylhexan-3-yl)benzenesulfonamide
SMILESCCSN(C)S(=O)(=O)c1ccc(C(CC(C)(C)C)C(C)(C)C)cc1
InChIInChI=1S/C19H33NO2S2/c1-9-23-20(8)24(21,22)16-12-10-15(11-13-16)17(19(5,6)7)14-18(2,3)4/h10-13,17H,9,14H2,1-8H3
InChIKeyBEBSXTIOODVTFQ-UHFFFAOYSA-N
MW371.61 g/mol
LogP5.54
Rot. Bonds6

About N-ethylsulfanyl-N-methyl-4-(2,2,5,5-tetramethylhexan-3-yl)benzenesulfonamide

N-ethylsulfanyl-N-methyl-4-(2,2,5,5-tetramethylhexan-3-yl)benzenesulfonamide (PubChem CID 123158664) has the molecular formula C19H33NO2S2 and a molecular weight of 371.61 g/mol. Its IUPAC name is N-ethylsulfanyl-N-methyl-4-(2,2,5,5-tetramethylhexan-3-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-ethylsulfanyl-N-methyl-4-(2,2,5,5-tetramethylhexan-3-yl)benzenesulfonamide
PubChem CID123158664
Molecular FormulaC19H33NO2S2
Molecular Weight371.61 g/mol
Exact Mass371.20
IUPAC NameN-ethylsulfanyl-N-methyl-4-(2,2,5,5-tetramethylhexan-3-yl)benzenesulfonamide
SMILESCCSN(C)S(=O)(=O)c1ccc(C(CC(C)(C)C)C(C)(C)C)cc1
InChIInChI=1S/C19H33NO2S2/c1-9-23-20(8)24(21,22)16-12-10-15(11-13-16)17(19(5,6)7)14-18(2,3)4/h10-13,17H,9,14H2,1-8H3
InChIKeyBEBSXTIOODVTFQ-UHFFFAOYSA-N
XLogP5.54
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.61
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethylsulfanyl-N-methyl-4-(2,2,5,5-tetramethylhexan-3-yl)benzenesulfonamide?
The IUPAC name of N-ethylsulfanyl-N-methyl-4-(2,2,5,5-tetramethylhexan-3-yl)benzenesulfonamide (CID 123158664) is N-ethylsulfanyl-N-methyl-4-(2,2,5,5-tetramethylhexan-3-yl)benzenesulfonamide.
What is the SMILES notation for N-ethylsulfanyl-N-methyl-4-(2,2,5,5-tetramethylhexan-3-yl)benzenesulfonamide?
The canonical SMILES for N-ethylsulfanyl-N-methyl-4-(2,2,5,5-tetramethylhexan-3-yl)benzenesulfonamide is CCSN(C)S(=O)(=O)c1ccc(C(CC(C)(C)C)C(C)(C)C)cc1.
What is the InChIKey of N-ethylsulfanyl-N-methyl-4-(2,2,5,5-tetramethylhexan-3-yl)benzenesulfonamide?
The InChIKey is BEBSXTIOODVTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO2S2/c1-9-23-20(8)24(21,22)16-12-10-15(11-13-16)17(19(5,6)7)14-18(2,3)4/h10-13,17H,9,14H2,1-8H3.
What are the key properties of N-ethylsulfanyl-N-methyl-4-(2,2,5,5-tetramethylhexan-3-yl)benzenesulfonamide?
N-ethylsulfanyl-N-methyl-4-(2,2,5,5-tetramethylhexan-3-yl)benzenesulfonamide has a molecular weight of 371.61 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethylsulfanyl-N-methyl-4-(2,2,5,5-tetramethylhexan-3-yl)benzenesulfonamide is sourced from PubChem (CID 123158664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).