N-[5-[(4-dodecoxyphenoxy)sulfinylamino]-2-hydroxy-4-methylphenyl]benzamide

C32H42N2O5S — CID 18717002

IUPACN-[5-[(4-dodecoxyphenoxy)sulfinylamino]-2-hydroxy-4-methylphenyl]benzamide
SMILESCCCCCCCCCCCCOc1ccc(OS(=O)Nc2cc(NC(=O)c3ccccc3)c(O)cc2C)cc1
InChIInChI=1S/C32H42N2O5S/c1-3-4-5-6-7-8-9-10-11-15-22-38-27-18-20-28(21-19-27)39-40(37)34-29-24-30(31(35)23-25(29)2)33-32(36)26-16-13-12-14-17-26/h12-14,16-21,23-24,34-35H,3-11,15,22H2,1-2H3,(H,33,36)
InChIKeyOPFCPGZEVYCUJR-UHFFFAOYSA-N
MW566.76 g/mol
LogP8.32
Rot. Bonds18

About N-[5-[(4-dodecoxyphenoxy)sulfinylamino]-2-hydroxy-4-methylphenyl]benzamide

N-[5-[(4-dodecoxyphenoxy)sulfinylamino]-2-hydroxy-4-methylphenyl]benzamide (PubChem CID 18717002) has the molecular formula C32H42N2O5S and a molecular weight of 566.76 g/mol. Its IUPAC name is N-[5-[(4-dodecoxyphenoxy)sulfinylamino]-2-hydroxy-4-methylphenyl]benzamide.

Molecular Properties

Compound NameN-[5-[(4-dodecoxyphenoxy)sulfinylamino]-2-hydroxy-4-methylphenyl]benzamide
PubChem CID18717002
Molecular FormulaC32H42N2O5S
Molecular Weight566.76 g/mol
Exact Mass566.28
IUPAC NameN-[5-[(4-dodecoxyphenoxy)sulfinylamino]-2-hydroxy-4-methylphenyl]benzamide
SMILESCCCCCCCCCCCCOc1ccc(OS(=O)Nc2cc(NC(=O)c3ccccc3)c(O)cc2C)cc1
InChIInChI=1S/C32H42N2O5S/c1-3-4-5-6-7-8-9-10-11-15-22-38-27-18-20-28(21-19-27)39-40(37)34-29-24-30(31(35)23-25(29)2)33-32(36)26-16-13-12-14-17-26/h12-14,16-21,23-24,34-35H,3-11,15,22H2,1-2H3,(H,33,36)
InChIKeyOPFCPGZEVYCUJR-UHFFFAOYSA-N
XLogP8.32
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.76
LogP ≤ 58.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

1,4-dihydroxy-2-methyl-5-[(4-methylphenoxy)sulfinylamino]benzene;N-(2,5-dihydroxy-4-methylphenyl)acetamide;N-(2,5-dihydroxy-4-methylphenyl)-4-dodecoxybenzamide;1-[(4-dodecoxyphenoxy)sulfinylamino]-2,5-dihydroxy-4-methylbenzene
CID 91486786
3-[(4-hexoxybenzoyl)amino]-4-hydroxybenzoic acid
CID 108753903
4-heptoxy-N-[4-[4-[(4-heptoxybenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide
CID 4951178
4-hexoxy-N-(4-iodo-2-methylphenyl)benzamide
CID 19170785
2-[3-[(4-hexoxybenzoyl)amino]-4-hydroxyphenyl]acetic acid
CID 108764248
3-[(4-decoxybenzoyl)amino]-4-methyl-N-(2-methylsulfinylethyl)benzamide
CID 19813902
N-(2,5-dimethylphenyl)-4-pentoxybenzamide
CID 4935012
N-(4-benzamido-3-methylphenyl)-4-propoxybenzamide
CID 2288044
4-butoxy-N-[4-[4-[(4-butoxybenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide
CID 4190773
N-(2-ethoxyphenyl)-4-heptoxybenzamide
CID 4950665
4-heptoxy-N-naphthalen-1-ylbenzamide
CID 4950571
3-[(4-hexoxybenzoyl)amino]benzoic acid
CID 45425945

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-dodecoxyphenoxy)sulfinylamino]-2-hydroxy-4-methylphenyl]benzamide?
The IUPAC name of N-[5-[(4-dodecoxyphenoxy)sulfinylamino]-2-hydroxy-4-methylphenyl]benzamide (CID 18717002) is N-[5-[(4-dodecoxyphenoxy)sulfinylamino]-2-hydroxy-4-methylphenyl]benzamide.
What is the SMILES notation for N-[5-[(4-dodecoxyphenoxy)sulfinylamino]-2-hydroxy-4-methylphenyl]benzamide?
The canonical SMILES for N-[5-[(4-dodecoxyphenoxy)sulfinylamino]-2-hydroxy-4-methylphenyl]benzamide is CCCCCCCCCCCCOc1ccc(OS(=O)Nc2cc(NC(=O)c3ccccc3)c(O)cc2C)cc1.
What is the InChIKey of N-[5-[(4-dodecoxyphenoxy)sulfinylamino]-2-hydroxy-4-methylphenyl]benzamide?
The InChIKey is OPFCPGZEVYCUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N2O5S/c1-3-4-5-6-7-8-9-10-11-15-22-38-27-18-20-28(21-19-27)39-40(37)34-29-24-30(31(35)23-25(29)2)33-32(36)26-16-13-12-14-17-26/h12-14,16-21,23-24,34-35H,3-11,15,22H2,1-2H3,(H,33,36).
What are the key properties of N-[5-[(4-dodecoxyphenoxy)sulfinylamino]-2-hydroxy-4-methylphenyl]benzamide?
N-[5-[(4-dodecoxyphenoxy)sulfinylamino]-2-hydroxy-4-methylphenyl]benzamide has a molecular weight of 566.76 g/mol, XLogP of 8.32, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-dodecoxyphenoxy)sulfinylamino]-2-hydroxy-4-methylphenyl]benzamide is sourced from PubChem (CID 18717002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).