N-[(2S)-2-azido-2-phenylethyl]-2-cyclohexa-1,4-dien-1-ylethanesulfonamide

C16H20N4O2S — CID 11348138

IUPACN-[(2S)-2-azido-2-phenylethyl]-2-cyclohexa-1,4-dien-1-ylethanesulfonamide
SMILES[N-]=[N+]=N[C@H](CNS(=O)(=O)CCC1=CCC=CC1)c1ccccc1
InChIInChI=1S/C16H20N4O2S/c17-20-19-16(15-9-5-2-6-10-15)13-18-23(21,22)12-11-14-7-3-1-4-8-14/h1-3,5-6,8-10,16,18H,4,7,11-13H2/t16-/m1/s1
InChIKeyQKQSSJUTEMIBOZ-MRXNPFEDSA-N
MW332.43 g/mol
LogP3.62
Rot. Bonds8

About N-[(2S)-2-azido-2-phenylethyl]-2-cyclohexa-1,4-dien-1-ylethanesulfonamide

N-[(2S)-2-azido-2-phenylethyl]-2-cyclohexa-1,4-dien-1-ylethanesulfonamide (PubChem CID 11348138) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is N-[(2S)-2-azido-2-phenylethyl]-2-cyclohexa-1,4-dien-1-ylethanesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-azido-2-phenylethyl]-2-cyclohexa-1,4-dien-1-ylethanesulfonamide
PubChem CID11348138
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC NameN-[(2S)-2-azido-2-phenylethyl]-2-cyclohexa-1,4-dien-1-ylethanesulfonamide
SMILES[N-]=[N+]=N[C@H](CNS(=O)(=O)CCC1=CCC=CC1)c1ccccc1
InChIInChI=1S/C16H20N4O2S/c17-20-19-16(15-9-5-2-6-10-15)13-18-23(21,22)12-11-14-7-3-1-4-8-14/h1-3,5-6,8-10,16,18H,4,7,11-13H2/t16-/m1/s1
InChIKeyQKQSSJUTEMIBOZ-MRXNPFEDSA-N
XLogP3.62
TPSA94.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-azido-2-phenylethyl]-2-cyclohexa-1,4-dien-1-ylethanesulfonamide?
The IUPAC name of N-[(2S)-2-azido-2-phenylethyl]-2-cyclohexa-1,4-dien-1-ylethanesulfonamide (CID 11348138) is N-[(2S)-2-azido-2-phenylethyl]-2-cyclohexa-1,4-dien-1-ylethanesulfonamide.
What is the SMILES notation for N-[(2S)-2-azido-2-phenylethyl]-2-cyclohexa-1,4-dien-1-ylethanesulfonamide?
The canonical SMILES for N-[(2S)-2-azido-2-phenylethyl]-2-cyclohexa-1,4-dien-1-ylethanesulfonamide is [N-]=[N+]=N[C@H](CNS(=O)(=O)CCC1=CCC=CC1)c1ccccc1.
What is the InChIKey of N-[(2S)-2-azido-2-phenylethyl]-2-cyclohexa-1,4-dien-1-ylethanesulfonamide?
The InChIKey is QKQSSJUTEMIBOZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H20N4O2S/c17-20-19-16(15-9-5-2-6-10-15)13-18-23(21,22)12-11-14-7-3-1-4-8-14/h1-3,5-6,8-10,16,18H,4,7,11-13H2/t16-/m1/s1.
What are the key properties of N-[(2S)-2-azido-2-phenylethyl]-2-cyclohexa-1,4-dien-1-ylethanesulfonamide?
N-[(2S)-2-azido-2-phenylethyl]-2-cyclohexa-1,4-dien-1-ylethanesulfonamide has a molecular weight of 332.43 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-azido-2-phenylethyl]-2-cyclohexa-1,4-dien-1-ylethanesulfonamide is sourced from PubChem (CID 11348138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).