N,N-diheptyl-2-phenylsulfanylacetamide

C22H37NOS — CID 532872

IUPACN,N-diheptyl-2-phenylsulfanylacetamide
SMILESCCCCCCCN(CCCCCCC)C(=O)CSc1ccccc1
InChIInChI=1S/C22H37NOS/c1-3-5-7-9-14-18-23(19-15-10-8-6-4-2)22(24)20-25-21-16-12-11-13-17-21/h11-13,16-17H,3-10,14-15,18-20H2,1-2H3
InChIKeyVNSBBALSCQZYEL-UHFFFAOYSA-N
MW363.61 g/mol
LogP6.55
Rot. Bonds15

About N,N-diheptyl-2-phenylsulfanylacetamide

N,N-diheptyl-2-phenylsulfanylacetamide (PubChem CID 532872) has the molecular formula C22H37NOS and a molecular weight of 363.61 g/mol. Its IUPAC name is N,N-diheptyl-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN,N-diheptyl-2-phenylsulfanylacetamide
PubChem CID532872
Molecular FormulaC22H37NOS
Molecular Weight363.61 g/mol
Exact Mass363.26
IUPAC NameN,N-diheptyl-2-phenylsulfanylacetamide
SMILESCCCCCCCN(CCCCCCC)C(=O)CSc1ccccc1
InChIInChI=1S/C22H37NOS/c1-3-5-7-9-14-18-23(19-15-10-8-6-4-2)22(24)20-25-21-16-12-11-13-17-21/h11-13,16-17H,3-10,14-15,18-20H2,1-2H3
InChIKeyVNSBBALSCQZYEL-UHFFFAOYSA-N
XLogP6.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.61
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,N-diheptyl-2-phenylsulfanylacetamide?
The IUPAC name of N,N-diheptyl-2-phenylsulfanylacetamide (CID 532872) is N,N-diheptyl-2-phenylsulfanylacetamide.
What is the SMILES notation for N,N-diheptyl-2-phenylsulfanylacetamide?
The canonical SMILES for N,N-diheptyl-2-phenylsulfanylacetamide is CCCCCCCN(CCCCCCC)C(=O)CSc1ccccc1.
What is the InChIKey of N,N-diheptyl-2-phenylsulfanylacetamide?
The InChIKey is VNSBBALSCQZYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NOS/c1-3-5-7-9-14-18-23(19-15-10-8-6-4-2)22(24)20-25-21-16-12-11-13-17-21/h11-13,16-17H,3-10,14-15,18-20H2,1-2H3.
What are the key properties of N,N-diheptyl-2-phenylsulfanylacetamide?
N,N-diheptyl-2-phenylsulfanylacetamide has a molecular weight of 363.61 g/mol, XLogP of 6.55, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diheptyl-2-phenylsulfanylacetamide is sourced from PubChem (CID 532872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).