4-methyl-N-[(2R)-2-[(4-methylphenyl)sulfonylamino]octyl]benzenesulfonamide

C22H32N2O4S2 — CID 101389381

IUPAC4-methyl-N-[(2R)-2-[(4-methylphenyl)sulfonylamino]octyl]benzenesulfonamide
SMILESCCCCCC[C@H](CNS(=O)(=O)c1ccc(C)cc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H32N2O4S2/c1-4-5-6-7-8-20(24-30(27,28)22-15-11-19(3)12-16-22)17-23-29(25,26)21-13-9-18(2)10-14-21/h9-16,20,23-24H,4-8,17H2,1-3H3/t20-/m1/s1
InChIKeyXEHWAYUFMOLIJN-HXUWFJFHSA-N
MW452.64 g/mol
LogP3.90
Rot. Bonds12

About 4-methyl-N-[(2R)-2-[(4-methylphenyl)sulfonylamino]octyl]benzenesulfonamide

4-methyl-N-[(2R)-2-[(4-methylphenyl)sulfonylamino]octyl]benzenesulfonamide (PubChem CID 101389381) has the molecular formula C22H32N2O4S2 and a molecular weight of 452.64 g/mol. Its IUPAC name is 4-methyl-N-[(2R)-2-[(4-methylphenyl)sulfonylamino]octyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(2R)-2-[(4-methylphenyl)sulfonylamino]octyl]benzenesulfonamide
PubChem CID101389381
Molecular FormulaC22H32N2O4S2
Molecular Weight452.64 g/mol
Exact Mass452.18
IUPAC Name4-methyl-N-[(2R)-2-[(4-methylphenyl)sulfonylamino]octyl]benzenesulfonamide
SMILESCCCCCC[C@H](CNS(=O)(=O)c1ccc(C)cc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H32N2O4S2/c1-4-5-6-7-8-20(24-30(27,28)22-15-11-19(3)12-16-22)17-23-29(25,26)21-13-9-18(2)10-14-21/h9-16,20,23-24H,4-8,17H2,1-3H3/t20-/m1/s1
InChIKeyXEHWAYUFMOLIJN-HXUWFJFHSA-N
XLogP3.90
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.64
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-octan-3-ylbenzenesulfonamide
CID 11822147
N-(1-chlorononan-2-yl)-4-methylbenzenesulfonamide
CID 25268981
N-dec-1-en-4-yl-4-methylbenzenesulfonamide
CID 11174340
4-methyl-N-undec-1-yn-4-ylbenzenesulfonamide
CID 78142014
ethyl (3R)-3-[(4-methylphenyl)sulfonylamino]decanoate
CID 11372115
N-(1-iodohexan-2-yl)-4-methylbenzenesulfonamide
CID 11245994
N-(1-aminohexan-2-yl)-4-methylbenzenesulfonamide;hydrochloride
CID 119992961
N-[1-(N-ethylanilino)decan-2-yl]-4-methylbenzenesulfonamide
CID 11750792
N-[(2R)-2-hydroxyhexyl]-4-methylbenzenesulfonamide
CID 135005405
methyl-(4-methylphenyl)-[(2R)-1-[(4-methylphenyl)sulfonylamino]octan-2-yl]sulfanium tetrafluoroborate
CID 122406829
4-methyl-N-[(5R)-non-1-en-5-yl]benzenesulfonamide
CID 42632338
N-[2,2-bis[(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 175193129

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(2R)-2-[(4-methylphenyl)sulfonylamino]octyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(2R)-2-[(4-methylphenyl)sulfonylamino]octyl]benzenesulfonamide (CID 101389381) is 4-methyl-N-[(2R)-2-[(4-methylphenyl)sulfonylamino]octyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(2R)-2-[(4-methylphenyl)sulfonylamino]octyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(2R)-2-[(4-methylphenyl)sulfonylamino]octyl]benzenesulfonamide is CCCCCC[C@H](CNS(=O)(=O)c1ccc(C)cc1)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-methyl-N-[(2R)-2-[(4-methylphenyl)sulfonylamino]octyl]benzenesulfonamide?
The InChIKey is XEHWAYUFMOLIJN-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H32N2O4S2/c1-4-5-6-7-8-20(24-30(27,28)22-15-11-19(3)12-16-22)17-23-29(25,26)21-13-9-18(2)10-14-21/h9-16,20,23-24H,4-8,17H2,1-3H3/t20-/m1/s1.
What are the key properties of 4-methyl-N-[(2R)-2-[(4-methylphenyl)sulfonylamino]octyl]benzenesulfonamide?
4-methyl-N-[(2R)-2-[(4-methylphenyl)sulfonylamino]octyl]benzenesulfonamide has a molecular weight of 452.64 g/mol, XLogP of 3.90, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(2R)-2-[(4-methylphenyl)sulfonylamino]octyl]benzenesulfonamide is sourced from PubChem (CID 101389381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).