N-[2-[4-(azidomethyl)piperidin-1-yl]ethyl]-4-propan-2-yloxybenzenesulfonamide

C17H27N5O3S — CID 162435422

IUPACN-[2-[4-(azidomethyl)piperidin-1-yl]ethyl]-4-propan-2-yloxybenzenesulfonamide
SMILESCC(C)Oc1ccc(S(=O)(=O)NCCN2CCC(CN=[N+]=[N-])CC2)cc1
InChIInChI=1S/C17H27N5O3S/c1-14(2)25-16-3-5-17(6-4-16)26(23,24)20-9-12-22-10-7-15(8-11-22)13-19-21-18/h3-6,14-15,20H,7-13H2,1-2H3
InChIKeyGIDWQDJROLXFIM-UHFFFAOYSA-N
MW381.50 g/mol
LogP2.77
Rot. Bonds9

About N-[2-[4-(azidomethyl)piperidin-1-yl]ethyl]-4-propan-2-yloxybenzenesulfonamide

N-[2-[4-(azidomethyl)piperidin-1-yl]ethyl]-4-propan-2-yloxybenzenesulfonamide (PubChem CID 162435422) has the molecular formula C17H27N5O3S and a molecular weight of 381.50 g/mol. Its IUPAC name is N-[2-[4-(azidomethyl)piperidin-1-yl]ethyl]-4-propan-2-yloxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(azidomethyl)piperidin-1-yl]ethyl]-4-propan-2-yloxybenzenesulfonamide
PubChem CID162435422
Molecular FormulaC17H27N5O3S
Molecular Weight381.50 g/mol
Exact Mass381.18
IUPAC NameN-[2-[4-(azidomethyl)piperidin-1-yl]ethyl]-4-propan-2-yloxybenzenesulfonamide
SMILESCC(C)Oc1ccc(S(=O)(=O)NCCN2CCC(CN=[N+]=[N-])CC2)cc1
InChIInChI=1S/C17H27N5O3S/c1-14(2)25-16-3-5-17(6-4-16)26(23,24)20-9-12-22-10-7-15(8-11-22)13-19-21-18/h3-6,14-15,20H,7-13H2,1-2H3
InChIKeyGIDWQDJROLXFIM-UHFFFAOYSA-N
XLogP2.77
TPSA107.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N-[(1-methylpiperidin-4-yl)methyl]-4-propan-2-yloxybenzenesulfonamide
CID 110736321
N-[2-[4-(azidomethyl)piperidin-1-yl]ethyl]-4-(2-cyano-6-methylphenyl)benzenesulfonamide
CID 162435249
4-propan-2-yloxy-N-(2-pyrrol-1-ylethyl)benzenesulfonamide
CID 110716379
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-propan-2-yloxybenzenesulfonamide
CID 21092272
N-(1-methylpiperidin-4-yl)-4-propan-2-yloxybenzenesulfonamide
CID 110736348
N-[2-[1-(2-aminoethyl)piperidin-4-yl]ethyl]-4-methoxybenzenesulfonamide
CID 91470712
4-methyl-N-[3-(4-methylphenyl)-3-(4-propan-2-yloxyphenyl)propyl]benzenesulfonamide
CID 3739700
N-[2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-4-methylbenzenesulfonamide
CID 4830106
4-methoxy-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]benzenesulfonamide
CID 90522732
N-[2-(4-methylpiperazin-1-yl)ethyl]-4-propan-2-ylbenzenesulfonamide
CID 59135295
N-(2-morpholin-4-ylethyl)-4-[4-(2-morpholin-4-ylethylsulfamoyl)phenoxy]benzenesulfonamide
CID 2908203
N-(2-piperidin-1-ylpropyl)-4-propan-2-yloxybenzenesulfonamide
CID 112502420

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(azidomethyl)piperidin-1-yl]ethyl]-4-propan-2-yloxybenzenesulfonamide?
The IUPAC name of N-[2-[4-(azidomethyl)piperidin-1-yl]ethyl]-4-propan-2-yloxybenzenesulfonamide (CID 162435422) is N-[2-[4-(azidomethyl)piperidin-1-yl]ethyl]-4-propan-2-yloxybenzenesulfonamide.
What is the SMILES notation for N-[2-[4-(azidomethyl)piperidin-1-yl]ethyl]-4-propan-2-yloxybenzenesulfonamide?
The canonical SMILES for N-[2-[4-(azidomethyl)piperidin-1-yl]ethyl]-4-propan-2-yloxybenzenesulfonamide is CC(C)Oc1ccc(S(=O)(=O)NCCN2CCC(CN=[N+]=[N-])CC2)cc1.
What is the InChIKey of N-[2-[4-(azidomethyl)piperidin-1-yl]ethyl]-4-propan-2-yloxybenzenesulfonamide?
The InChIKey is GIDWQDJROLXFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O3S/c1-14(2)25-16-3-5-17(6-4-16)26(23,24)20-9-12-22-10-7-15(8-11-22)13-19-21-18/h3-6,14-15,20H,7-13H2,1-2H3.
What are the key properties of N-[2-[4-(azidomethyl)piperidin-1-yl]ethyl]-4-propan-2-yloxybenzenesulfonamide?
N-[2-[4-(azidomethyl)piperidin-1-yl]ethyl]-4-propan-2-yloxybenzenesulfonamide has a molecular weight of 381.50 g/mol, XLogP of 2.77, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(azidomethyl)piperidin-1-yl]ethyl]-4-propan-2-yloxybenzenesulfonamide is sourced from PubChem (CID 162435422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).