N-[2,6-di(propan-2-yl)phenyl]-1-(1-dodecyltetrazol-5-yl)methanesulfonamide

C26H45N5O2S — CID 19741957

IUPACN-[2,6-di(propan-2-yl)phenyl]-1-(1-dodecyltetrazol-5-yl)methanesulfonamide
SMILESCCCCCCCCCCCCn1nnnc1CS(=O)(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C26H45N5O2S/c1-6-7-8-9-10-11-12-13-14-15-19-31-25(27-29-30-31)20-34(32,33)28-26-23(21(2)3)17-16-18-24(26)22(4)5/h16-18,21-22,28H,6-15,19-20H2,1-5H3
InChIKeyVSNRBVUVUKNPAU-UHFFFAOYSA-N
MW491.75 g/mol
LogP6.78
Rot. Bonds17

About N-[2,6-di(propan-2-yl)phenyl]-1-(1-dodecyltetrazol-5-yl)methanesulfonamide

N-[2,6-di(propan-2-yl)phenyl]-1-(1-dodecyltetrazol-5-yl)methanesulfonamide (PubChem CID 19741957) has the molecular formula C26H45N5O2S and a molecular weight of 491.75 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]-1-(1-dodecyltetrazol-5-yl)methanesulfonamide.

Molecular Properties

Compound NameN-[2,6-di(propan-2-yl)phenyl]-1-(1-dodecyltetrazol-5-yl)methanesulfonamide
PubChem CID19741957
Molecular FormulaC26H45N5O2S
Molecular Weight491.75 g/mol
Exact Mass491.33
IUPAC NameN-[2,6-di(propan-2-yl)phenyl]-1-(1-dodecyltetrazol-5-yl)methanesulfonamide
SMILESCCCCCCCCCCCCn1nnnc1CS(=O)(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C26H45N5O2S/c1-6-7-8-9-10-11-12-13-14-15-19-31-25(27-29-30-31)20-34(32,33)28-26-23(21(2)3)17-16-18-24(26)22(4)5/h16-18,21-22,28H,6-15,19-20H2,1-5H3
InChIKeyVSNRBVUVUKNPAU-UHFFFAOYSA-N
XLogP6.78
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.75
LogP ≤ 56.78
H-Bond Donors ≤ 51
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-[2,6-di(propan-2-yl)phenyl]-1-(1-dodecyltetrazol-5-yl)methanesulfonamide?
The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-1-(1-dodecyltetrazol-5-yl)methanesulfonamide (CID 19741957) is N-[2,6-di(propan-2-yl)phenyl]-1-(1-dodecyltetrazol-5-yl)methanesulfonamide.
What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]-1-(1-dodecyltetrazol-5-yl)methanesulfonamide?
The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]-1-(1-dodecyltetrazol-5-yl)methanesulfonamide is CCCCCCCCCCCCn1nnnc1CS(=O)(=O)Nc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]-1-(1-dodecyltetrazol-5-yl)methanesulfonamide?
The InChIKey is VSNRBVUVUKNPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45N5O2S/c1-6-7-8-9-10-11-12-13-14-15-19-31-25(27-29-30-31)20-34(32,33)28-26-23(21(2)3)17-16-18-24(26)22(4)5/h16-18,21-22,28H,6-15,19-20H2,1-5H3.
What are the key properties of N-[2,6-di(propan-2-yl)phenyl]-1-(1-dodecyltetrazol-5-yl)methanesulfonamide?
N-[2,6-di(propan-2-yl)phenyl]-1-(1-dodecyltetrazol-5-yl)methanesulfonamide has a molecular weight of 491.75 g/mol, XLogP of 6.78, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-di(propan-2-yl)phenyl]-1-(1-dodecyltetrazol-5-yl)methanesulfonamide is sourced from PubChem (CID 19741957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).