N-[6-(7-acetamido-1-hydroxyheptan-2-yl)sulfonyl-7-hydroxyheptyl]acetamide

C18H36N2O6S — CID 88782096

IUPACN-[6-(7-acetamido-1-hydroxyheptan-2-yl)sulfonyl-7-hydroxyheptyl]acetamide
SMILESCC(=O)NCCCCCC(CO)S(=O)(=O)C(CO)CCCCCNC(C)=O
InChIInChI=1S/C18H36N2O6S/c1-15(23)19-11-7-3-5-9-17(13-21)27(25,26)18(14-22)10-6-4-8-12-20-16(2)24/h17-18,21-22H,3-14H2,1-2H3,(H,19,23)(H,20,24)
InChIKeyDBVSLBHNIRDERP-UHFFFAOYSA-N
MW408.56 g/mol
LogP0.52
Rot. Bonds16

About N-[6-(7-acetamido-1-hydroxyheptan-2-yl)sulfonyl-7-hydroxyheptyl]acetamide

N-[6-(7-acetamido-1-hydroxyheptan-2-yl)sulfonyl-7-hydroxyheptyl]acetamide (PubChem CID 88782096) has the molecular formula C18H36N2O6S and a molecular weight of 408.56 g/mol. Its IUPAC name is N-[6-(7-acetamido-1-hydroxyheptan-2-yl)sulfonyl-7-hydroxyheptyl]acetamide.

Molecular Properties

Compound NameN-[6-(7-acetamido-1-hydroxyheptan-2-yl)sulfonyl-7-hydroxyheptyl]acetamide
PubChem CID88782096
Molecular FormulaC18H36N2O6S
Molecular Weight408.56 g/mol
Exact Mass408.23
IUPAC NameN-[6-(7-acetamido-1-hydroxyheptan-2-yl)sulfonyl-7-hydroxyheptyl]acetamide
SMILESCC(=O)NCCCCCC(CO)S(=O)(=O)C(CO)CCCCCNC(C)=O
InChIInChI=1S/C18H36N2O6S/c1-15(23)19-11-7-3-5-9-17(13-21)27(25,26)18(14-22)10-6-4-8-12-20-16(2)24/h17-18,21-22H,3-14H2,1-2H3,(H,19,23)(H,20,24)
InChIKeyDBVSLBHNIRDERP-UHFFFAOYSA-N
XLogP0.52
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.56
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-(7-acetamido-1-hydroxyheptan-2-yl)sulfonyl-7-hydroxyheptyl]acetamide?
The IUPAC name of N-[6-(7-acetamido-1-hydroxyheptan-2-yl)sulfonyl-7-hydroxyheptyl]acetamide (CID 88782096) is N-[6-(7-acetamido-1-hydroxyheptan-2-yl)sulfonyl-7-hydroxyheptyl]acetamide.
What is the SMILES notation for N-[6-(7-acetamido-1-hydroxyheptan-2-yl)sulfonyl-7-hydroxyheptyl]acetamide?
The canonical SMILES for N-[6-(7-acetamido-1-hydroxyheptan-2-yl)sulfonyl-7-hydroxyheptyl]acetamide is CC(=O)NCCCCCC(CO)S(=O)(=O)C(CO)CCCCCNC(C)=O.
What is the InChIKey of N-[6-(7-acetamido-1-hydroxyheptan-2-yl)sulfonyl-7-hydroxyheptyl]acetamide?
The InChIKey is DBVSLBHNIRDERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O6S/c1-15(23)19-11-7-3-5-9-17(13-21)27(25,26)18(14-22)10-6-4-8-12-20-16(2)24/h17-18,21-22H,3-14H2,1-2H3,(H,19,23)(H,20,24).
What are the key properties of N-[6-(7-acetamido-1-hydroxyheptan-2-yl)sulfonyl-7-hydroxyheptyl]acetamide?
N-[6-(7-acetamido-1-hydroxyheptan-2-yl)sulfonyl-7-hydroxyheptyl]acetamide has a molecular weight of 408.56 g/mol, XLogP of 0.52, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(7-acetamido-1-hydroxyheptan-2-yl)sulfonyl-7-hydroxyheptyl]acetamide is sourced from PubChem (CID 88782096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).