N-tert-butyl-2-tert-butylsulfonyl-5-phenylpent-4-yn-1-imine oxide

C19H27NO3S — CID 14436565

IUPACN-tert-butyl-2-tert-butylsulfonyl-5-phenylpent-4-yn-1-imine oxide
SMILESCC(C)(C)/[N+]([O-])=C/C(CC#Cc1ccccc1)S(=O)(=O)C(C)(C)C
InChIInChI=1S/C19H27NO3S/c1-18(2,3)20(21)15-17(24(22,23)19(4,5)6)14-10-13-16-11-8-7-9-12-16/h7-9,11-12,15,17H,14H2,1-6H3/b20-15-
InChIKeyMVQHTZBSYRNTAI-HKWRFOASSA-N
MW349.50 g/mol
LogP3.39
Rot. Bonds3

About N-tert-butyl-2-tert-butylsulfonyl-5-phenylpent-4-yn-1-imine oxide

N-tert-butyl-2-tert-butylsulfonyl-5-phenylpent-4-yn-1-imine oxide (PubChem CID 14436565) has the molecular formula C19H27NO3S and a molecular weight of 349.50 g/mol. Its IUPAC name is N-tert-butyl-2-tert-butylsulfonyl-5-phenylpent-4-yn-1-imine oxide.

Molecular Properties

Compound NameN-tert-butyl-2-tert-butylsulfonyl-5-phenylpent-4-yn-1-imine oxide
PubChem CID14436565
Molecular FormulaC19H27NO3S
Molecular Weight349.50 g/mol
Exact Mass349.17
IUPAC NameN-tert-butyl-2-tert-butylsulfonyl-5-phenylpent-4-yn-1-imine oxide
SMILESCC(C)(C)/[N+]([O-])=C/C(CC#Cc1ccccc1)S(=O)(=O)C(C)(C)C
InChIInChI=1S/C19H27NO3S/c1-18(2,3)20(21)15-17(24(22,23)19(4,5)6)14-10-13-16-11-8-7-9-12-16/h7-9,11-12,15,17H,14H2,1-6H3/b20-15-
InChIKeyMVQHTZBSYRNTAI-HKWRFOASSA-N
XLogP3.39
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-tert-butylsulfonyl-5-phenylpent-4-yn-1-imine oxide?
The IUPAC name of N-tert-butyl-2-tert-butylsulfonyl-5-phenylpent-4-yn-1-imine oxide (CID 14436565) is N-tert-butyl-2-tert-butylsulfonyl-5-phenylpent-4-yn-1-imine oxide.
What is the SMILES notation for N-tert-butyl-2-tert-butylsulfonyl-5-phenylpent-4-yn-1-imine oxide?
The canonical SMILES for N-tert-butyl-2-tert-butylsulfonyl-5-phenylpent-4-yn-1-imine oxide is CC(C)(C)/[N+]([O-])=C/C(CC#Cc1ccccc1)S(=O)(=O)C(C)(C)C.
What is the InChIKey of N-tert-butyl-2-tert-butylsulfonyl-5-phenylpent-4-yn-1-imine oxide?
The InChIKey is MVQHTZBSYRNTAI-HKWRFOASSA-N. The full InChI is InChI=1S/C19H27NO3S/c1-18(2,3)20(21)15-17(24(22,23)19(4,5)6)14-10-13-16-11-8-7-9-12-16/h7-9,11-12,15,17H,14H2,1-6H3/b20-15-.
What are the key properties of N-tert-butyl-2-tert-butylsulfonyl-5-phenylpent-4-yn-1-imine oxide?
N-tert-butyl-2-tert-butylsulfonyl-5-phenylpent-4-yn-1-imine oxide has a molecular weight of 349.50 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-tert-butylsulfonyl-5-phenylpent-4-yn-1-imine oxide is sourced from PubChem (CID 14436565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).