N-(3,4-dihydroxyphenyl)-4-octadecoxybenzenesulfonamide

C30H47NO5S — CID 71344674

IUPACN-(3,4-dihydroxyphenyl)-4-octadecoxybenzenesulfonamide
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)Nc2ccc(O)c(O)c2)cc1
InChIInChI=1S/C30H47NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-36-27-19-21-28(22-20-27)37(34,35)31-26-18-23-29(32)30(33)25-26/h18-23,25,31-33H,2-17,24H2,1H3
InChIKeyKUQWCLNMSQRSOZ-UHFFFAOYSA-N
MW533.78 g/mol
LogP8.54
Rot. Bonds21

About N-(3,4-dihydroxyphenyl)-4-octadecoxybenzenesulfonamide

N-(3,4-dihydroxyphenyl)-4-octadecoxybenzenesulfonamide (PubChem CID 71344674) has the molecular formula C30H47NO5S and a molecular weight of 533.78 g/mol. Its IUPAC name is N-(3,4-dihydroxyphenyl)-4-octadecoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dihydroxyphenyl)-4-octadecoxybenzenesulfonamide
PubChem CID71344674
Molecular FormulaC30H47NO5S
Molecular Weight533.78 g/mol
Exact Mass533.32
IUPAC NameN-(3,4-dihydroxyphenyl)-4-octadecoxybenzenesulfonamide
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)Nc2ccc(O)c(O)c2)cc1
InChIInChI=1S/C30H47NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-36-27-19-21-28(22-20-27)37(34,35)31-26-18-23-29(32)30(33)25-26/h18-23,25,31-33H,2-17,24H2,1H3
InChIKeyKUQWCLNMSQRSOZ-UHFFFAOYSA-N
XLogP8.54
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.78
LogP ≤ 58.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

N-(4-hydroxyphenyl)-4-pentoxybenzenesulfonamide
CID 18515517
4-dodecoxy-N-(2-hydroxyphenyl)benzenesulfonamide
CID 22486758
4-nitro-N-(4-pentoxyphenyl)benzenesulfonamide
CID 19169192
4-butoxy-N-phenylbenzenesulfonamide
CID 3597057
4-hexoxybenzene-1,2-diol
CID 23459322
4-[2-[4-[(4-butoxyphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid
CID 68692100
N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-hexoxybenzamide
CID 4934033
5-chloro-2-[(4-chlorophenyl)sulfonylamino]-N-(4-hexoxyphenyl)benzamide
CID 22646312
1-dodecoxy-4-[(4-dodecoxyphenyl)sulfonylmethylsulfonyl]benzene
CID 23437512
methyl 2-[(4-hexadecoxyphenyl)sulfonylamino]benzoate
CID 15002142
1-pentoxy-4-(trifluoromethylsulfonyl)benzene
CID 121373523
4-butoxy-N-pentylbenzenesulfonamide
CID 139844176

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydroxyphenyl)-4-octadecoxybenzenesulfonamide?
The IUPAC name of N-(3,4-dihydroxyphenyl)-4-octadecoxybenzenesulfonamide (CID 71344674) is N-(3,4-dihydroxyphenyl)-4-octadecoxybenzenesulfonamide.
What is the SMILES notation for N-(3,4-dihydroxyphenyl)-4-octadecoxybenzenesulfonamide?
The canonical SMILES for N-(3,4-dihydroxyphenyl)-4-octadecoxybenzenesulfonamide is CCCCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)Nc2ccc(O)c(O)c2)cc1.
What is the InChIKey of N-(3,4-dihydroxyphenyl)-4-octadecoxybenzenesulfonamide?
The InChIKey is KUQWCLNMSQRSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-36-27-19-21-28(22-20-27)37(34,35)31-26-18-23-29(32)30(33)25-26/h18-23,25,31-33H,2-17,24H2,1H3.
What are the key properties of N-(3,4-dihydroxyphenyl)-4-octadecoxybenzenesulfonamide?
N-(3,4-dihydroxyphenyl)-4-octadecoxybenzenesulfonamide has a molecular weight of 533.78 g/mol, XLogP of 8.54, 21 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydroxyphenyl)-4-octadecoxybenzenesulfonamide is sourced from PubChem (CID 71344674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).