N-[13-hydroxy-2-[[(4-methylphenyl)sulfonylamino]methyl]tridecyl]-4-methylbenzenesulfonamide

C28H44N2O5S2 — CID 19755985

IUPACN-[13-hydroxy-2-[[(4-methylphenyl)sulfonylamino]methyl]tridecyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(CCCCCCCCCCCO)CNS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H44N2O5S2/c1-24-13-17-27(18-14-24)36(32,33)29-22-26(12-10-8-6-4-3-5-7-9-11-21-31)23-30-37(34,35)28-19-15-25(2)16-20-28/h13-20,26,29-31H,3-12,21-23H2,1-2H3
InChIKeyLTRYBGSGDRCTSC-UHFFFAOYSA-N
MW552.80 g/mol
LogP5.07
Rot. Bonds19

About N-[13-hydroxy-2-[[(4-methylphenyl)sulfonylamino]methyl]tridecyl]-4-methylbenzenesulfonamide

N-[13-hydroxy-2-[[(4-methylphenyl)sulfonylamino]methyl]tridecyl]-4-methylbenzenesulfonamide (PubChem CID 19755985) has the molecular formula C28H44N2O5S2 and a molecular weight of 552.80 g/mol. Its IUPAC name is N-[13-hydroxy-2-[[(4-methylphenyl)sulfonylamino]methyl]tridecyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[13-hydroxy-2-[[(4-methylphenyl)sulfonylamino]methyl]tridecyl]-4-methylbenzenesulfonamide
PubChem CID19755985
Molecular FormulaC28H44N2O5S2
Molecular Weight552.80 g/mol
Exact Mass552.27
IUPAC NameN-[13-hydroxy-2-[[(4-methylphenyl)sulfonylamino]methyl]tridecyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(CCCCCCCCCCCO)CNS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H44N2O5S2/c1-24-13-17-27(18-14-24)36(32,33)29-22-26(12-10-8-6-4-3-5-7-9-11-21-31)23-30-37(34,35)28-19-15-25(2)16-20-28/h13-20,26,29-31H,3-12,21-23H2,1-2H3
InChIKeyLTRYBGSGDRCTSC-UHFFFAOYSA-N
XLogP5.07
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.80
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(hydroxymethyl)-4-methylbenzenesulfonamide;methane
CID 161281270
N-(5-hydroxy-2,2-dimethylpentyl)-4-methylbenzenesulfonamide
CID 103896593
N-[(2R)-2-hydroxyhexyl]-4-methylbenzenesulfonamide
CID 135005405
4-methyl-N-[(2R)-2-[(4-methylphenyl)sulfonylamino]octyl]benzenesulfonamide
CID 101389381
N-(2-bromo-2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 141352763
4-methyl-N-[10-[(4-methylphenyl)sulfonylamino]decyl]benzenesulfonamide
CID 12715316
N-[2,2-bis[(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 175193129
4-(4-methylphenyl)-N-(2-methylpropyl)benzenesulfonamide
CID 70038697
N-(4-amino-2-methylbutyl)-4-methylbenzenesulfonamide
CID 66092322
(2S)-2,3-bis[(4-methylphenyl)sulfonylamino]propanoic acid
CID 44722108
N-(2-fluoroprop-2-enyl)-4-methylbenzenesulfonamide
CID 16723470
1-[(4-methylphenyl)sulfonylamino]hexan-2-yl acetate
CID 101158794

Frequently Asked Questions

What is the IUPAC name of N-[13-hydroxy-2-[[(4-methylphenyl)sulfonylamino]methyl]tridecyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[13-hydroxy-2-[[(4-methylphenyl)sulfonylamino]methyl]tridecyl]-4-methylbenzenesulfonamide (CID 19755985) is N-[13-hydroxy-2-[[(4-methylphenyl)sulfonylamino]methyl]tridecyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[13-hydroxy-2-[[(4-methylphenyl)sulfonylamino]methyl]tridecyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[13-hydroxy-2-[[(4-methylphenyl)sulfonylamino]methyl]tridecyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC(CCCCCCCCCCCO)CNS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[13-hydroxy-2-[[(4-methylphenyl)sulfonylamino]methyl]tridecyl]-4-methylbenzenesulfonamide?
The InChIKey is LTRYBGSGDRCTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N2O5S2/c1-24-13-17-27(18-14-24)36(32,33)29-22-26(12-10-8-6-4-3-5-7-9-11-21-31)23-30-37(34,35)28-19-15-25(2)16-20-28/h13-20,26,29-31H,3-12,21-23H2,1-2H3.
What are the key properties of N-[13-hydroxy-2-[[(4-methylphenyl)sulfonylamino]methyl]tridecyl]-4-methylbenzenesulfonamide?
N-[13-hydroxy-2-[[(4-methylphenyl)sulfonylamino]methyl]tridecyl]-4-methylbenzenesulfonamide has a molecular weight of 552.80 g/mol, XLogP of 5.07, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[13-hydroxy-2-[[(4-methylphenyl)sulfonylamino]methyl]tridecyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 19755985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).