7-[2-(11-ethylsulfinylundecanoylamino)-3-methylphenyl]sulfanylheptanoic acid

C27H45NO4S2 — CID 18796123

IUPAC7-[2-(11-ethylsulfinylundecanoylamino)-3-methylphenyl]sulfanylheptanoic acid
SMILESCCS(=O)CCCCCCCCCCC(=O)Nc1c(C)cccc1SCCCCCCC(=O)O
InChIInChI=1S/C27H45NO4S2/c1-3-34(32)22-15-11-7-5-4-6-8-12-19-25(29)28-27-23(2)17-16-18-24(27)33-21-14-10-9-13-20-26(30)31/h16-18H,3-15,19-22H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyWASXKCYOFLYBIA-UHFFFAOYSA-N
MW511.79 g/mol
LogP7.34
Rot. Bonds21

About 7-[2-(11-ethylsulfinylundecanoylamino)-3-methylphenyl]sulfanylheptanoic acid

7-[2-(11-ethylsulfinylundecanoylamino)-3-methylphenyl]sulfanylheptanoic acid (PubChem CID 18796123) has the molecular formula C27H45NO4S2 and a molecular weight of 511.79 g/mol. Its IUPAC name is 7-[2-(11-ethylsulfinylundecanoylamino)-3-methylphenyl]sulfanylheptanoic acid.

Molecular Properties

Compound Name7-[2-(11-ethylsulfinylundecanoylamino)-3-methylphenyl]sulfanylheptanoic acid
PubChem CID18796123
Molecular FormulaC27H45NO4S2
Molecular Weight511.79 g/mol
Exact Mass511.28
IUPAC Name7-[2-(11-ethylsulfinylundecanoylamino)-3-methylphenyl]sulfanylheptanoic acid
SMILESCCS(=O)CCCCCCCCCCC(=O)Nc1c(C)cccc1SCCCCCCC(=O)O
InChIInChI=1S/C27H45NO4S2/c1-3-34(32)22-15-11-7-5-4-6-8-12-19-25(29)28-27-23(2)17-16-18-24(27)33-21-14-10-9-13-20-26(30)31/h16-18H,3-15,19-22H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyWASXKCYOFLYBIA-UHFFFAOYSA-N
XLogP7.34
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.79
LogP ≤ 57.34
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

10-[2-(3-carboxypropylsulfanyl)phenyl]sulfanyldecanoic acid
CID 18795791
17-[2-(3-carboxypropylsulfanyl)phenyl]sulfanylheptadecanoic acid
CID 18796014
13-[2-(3-carboxypropylsulfanyl)anilino]-13-oxotridecanoic acid
CID 18795732
19-[2-(3-carboxypropylsulfanyl)anilino]-19-oxononadecanoic acid
CID 18796193
4-[2-(11-ethylsulfanylundecanoylamino)phenyl]sulfanylbutanoic acid
CID 18795733
N-(2,6-dimethylphenyl)tetradecanamide
CID 54789598
2-[4-(2,6-dimethylanilino)-4-oxobutyl]sulfanylacetic acid
CID 44784956
9-oxo-9-[2-(4-sulfobutylsulfanyl)anilino]nonanoic acid
CID 18795877
12-oxo-12-[2-(4-sulfosulfanylbutylsulfanyl)anilino]dodecanoic acid
CID 57170001
2-(hexadecanoylamino)-3-methylbenzoic acid
CID 12800042
N-(2-ethyl-6-methylphenyl)tetradecanamide
CID 54789893
N-(2-methyl-6-propan-2-ylphenyl)decanamide
CID 3411920

Frequently Asked Questions

What is the IUPAC name of 7-[2-(11-ethylsulfinylundecanoylamino)-3-methylphenyl]sulfanylheptanoic acid?
The IUPAC name of 7-[2-(11-ethylsulfinylundecanoylamino)-3-methylphenyl]sulfanylheptanoic acid (CID 18796123) is 7-[2-(11-ethylsulfinylundecanoylamino)-3-methylphenyl]sulfanylheptanoic acid.
What is the SMILES notation for 7-[2-(11-ethylsulfinylundecanoylamino)-3-methylphenyl]sulfanylheptanoic acid?
The canonical SMILES for 7-[2-(11-ethylsulfinylundecanoylamino)-3-methylphenyl]sulfanylheptanoic acid is CCS(=O)CCCCCCCCCCC(=O)Nc1c(C)cccc1SCCCCCCC(=O)O.
What is the InChIKey of 7-[2-(11-ethylsulfinylundecanoylamino)-3-methylphenyl]sulfanylheptanoic acid?
The InChIKey is WASXKCYOFLYBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45NO4S2/c1-3-34(32)22-15-11-7-5-4-6-8-12-19-25(29)28-27-23(2)17-16-18-24(27)33-21-14-10-9-13-20-26(30)31/h16-18H,3-15,19-22H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 7-[2-(11-ethylsulfinylundecanoylamino)-3-methylphenyl]sulfanylheptanoic acid?
7-[2-(11-ethylsulfinylundecanoylamino)-3-methylphenyl]sulfanylheptanoic acid has a molecular weight of 511.79 g/mol, XLogP of 7.34, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(11-ethylsulfinylundecanoylamino)-3-methylphenyl]sulfanylheptanoic acid is sourced from PubChem (CID 18796123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).