N-methylsulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide

C18H35N5O3S — CID 130331563

IUPACN-methylsulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide
SMILESCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1
InChIInChI=1S/C18H35N5O3S/c1-27(25,26)21-18(24)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-22-23-20-17/h2-16H2,1H3,(H,21,24)(H,19,20,22,23)
InChIKeyCXCKOZCODHJBKE-UHFFFAOYSA-N
MW401.58 g/mol
LogP3.28
Rot. Bonds17

About N-methylsulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide

N-methylsulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide (PubChem CID 130331563) has the molecular formula C18H35N5O3S and a molecular weight of 401.58 g/mol. Its IUPAC name is N-methylsulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide.

Molecular Properties

Compound NameN-methylsulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide
PubChem CID130331563
Molecular FormulaC18H35N5O3S
Molecular Weight401.58 g/mol
Exact Mass401.25
IUPAC NameN-methylsulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide
SMILESCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1
InChIInChI=1S/C18H35N5O3S/c1-27(25,26)21-18(24)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-22-23-20-17/h2-16H2,1H3,(H,21,24)(H,19,20,22,23)
InChIKeyCXCKOZCODHJBKE-UHFFFAOYSA-N
XLogP3.28
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 53.28
H-Bond Donors ≤ 52
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-methylsulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide?
The IUPAC name of N-methylsulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide (CID 130331563) is N-methylsulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide.
What is the SMILES notation for N-methylsulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide?
The canonical SMILES for N-methylsulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide is CS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1.
What is the InChIKey of N-methylsulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide?
The InChIKey is CXCKOZCODHJBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N5O3S/c1-27(25,26)21-18(24)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-22-23-20-17/h2-16H2,1H3,(H,21,24)(H,19,20,22,23).
What are the key properties of N-methylsulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide?
N-methylsulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide has a molecular weight of 401.58 g/mol, XLogP of 3.28, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylsulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide is sourced from PubChem (CID 130331563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).