N-[2-[4-(azidomethyl)piperidin-1-yl]ethyl]-1-(4-bromophenyl)methanesulfonamide

C15H22BrN5O2S — CID 162435297

IUPACN-[2-[4-(azidomethyl)piperidin-1-yl]ethyl]-1-(4-bromophenyl)methanesulfonamide
SMILES[N-]=[N+]=NCC1CCN(CCNS(=O)(=O)Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C15H22BrN5O2S/c16-15-3-1-14(2-4-15)12-24(22,23)19-7-10-21-8-5-13(6-9-21)11-18-20-17/h1-4,13,19H,5-12H2
InChIKeyVEMHYMCTDDAMFW-UHFFFAOYSA-N
MW416.35 g/mol
LogP2.89
Rot. Bonds8

About N-[2-[4-(azidomethyl)piperidin-1-yl]ethyl]-1-(4-bromophenyl)methanesulfonamide

N-[2-[4-(azidomethyl)piperidin-1-yl]ethyl]-1-(4-bromophenyl)methanesulfonamide (PubChem CID 162435297) has the molecular formula C15H22BrN5O2S and a molecular weight of 416.35 g/mol. Its IUPAC name is N-[2-[4-(azidomethyl)piperidin-1-yl]ethyl]-1-(4-bromophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(azidomethyl)piperidin-1-yl]ethyl]-1-(4-bromophenyl)methanesulfonamide
PubChem CID162435297
Molecular FormulaC15H22BrN5O2S
Molecular Weight416.35 g/mol
Exact Mass415.07
IUPAC NameN-[2-[4-(azidomethyl)piperidin-1-yl]ethyl]-1-(4-bromophenyl)methanesulfonamide
SMILES[N-]=[N+]=NCC1CCN(CCNS(=O)(=O)Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C15H22BrN5O2S/c16-15-3-1-14(2-4-15)12-24(22,23)19-7-10-21-8-5-13(6-9-21)11-18-20-17/h1-4,13,19H,5-12H2
InChIKeyVEMHYMCTDDAMFW-UHFFFAOYSA-N
XLogP2.89
TPSA98.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(azidomethyl)piperidin-1-yl]ethyl]-1-(4-bromophenyl)methanesulfonamide?
The IUPAC name of N-[2-[4-(azidomethyl)piperidin-1-yl]ethyl]-1-(4-bromophenyl)methanesulfonamide (CID 162435297) is N-[2-[4-(azidomethyl)piperidin-1-yl]ethyl]-1-(4-bromophenyl)methanesulfonamide.
What is the SMILES notation for N-[2-[4-(azidomethyl)piperidin-1-yl]ethyl]-1-(4-bromophenyl)methanesulfonamide?
The canonical SMILES for N-[2-[4-(azidomethyl)piperidin-1-yl]ethyl]-1-(4-bromophenyl)methanesulfonamide is [N-]=[N+]=NCC1CCN(CCNS(=O)(=O)Cc2ccc(Br)cc2)CC1.
What is the InChIKey of N-[2-[4-(azidomethyl)piperidin-1-yl]ethyl]-1-(4-bromophenyl)methanesulfonamide?
The InChIKey is VEMHYMCTDDAMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN5O2S/c16-15-3-1-14(2-4-15)12-24(22,23)19-7-10-21-8-5-13(6-9-21)11-18-20-17/h1-4,13,19H,5-12H2.
What are the key properties of N-[2-[4-(azidomethyl)piperidin-1-yl]ethyl]-1-(4-bromophenyl)methanesulfonamide?
N-[2-[4-(azidomethyl)piperidin-1-yl]ethyl]-1-(4-bromophenyl)methanesulfonamide has a molecular weight of 416.35 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(azidomethyl)piperidin-1-yl]ethyl]-1-(4-bromophenyl)methanesulfonamide is sourced from PubChem (CID 162435297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).