N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-1-bromomethanesulfonamide

C14H18BrN3O3S — CID 121108440

IUPACN-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-1-bromomethanesulfonamide
SMILESO=S(=O)(CBr)NCC1CCN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C14H18BrN3O3S/c15-10-22(19,20)16-9-11-5-7-18(8-6-11)14-17-12-3-1-2-4-13(12)21-14/h1-4,11,16H,5-10H2
InChIKeyNBMBYHAFMHLGND-UHFFFAOYSA-N
MW388.29 g/mol
LogP2.32
Rot. Bonds5

About N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-1-bromomethanesulfonamide

N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-1-bromomethanesulfonamide (PubChem CID 121108440) has the molecular formula C14H18BrN3O3S and a molecular weight of 388.29 g/mol. Its IUPAC name is N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-1-bromomethanesulfonamide.

Molecular Properties

Compound NameN-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-1-bromomethanesulfonamide
PubChem CID121108440
Molecular FormulaC14H18BrN3O3S
Molecular Weight388.29 g/mol
Exact Mass387.03
IUPAC NameN-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-1-bromomethanesulfonamide
SMILESO=S(=O)(CBr)NCC1CCN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C14H18BrN3O3S/c15-10-22(19,20)16-9-11-5-7-18(8-6-11)14-17-12-3-1-2-4-13(12)21-14/h1-4,11,16H,5-10H2
InChIKeyNBMBYHAFMHLGND-UHFFFAOYSA-N
XLogP2.32
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.29
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-4-ethylbenzenesulfonamide
CID 121108447
4-acetyl-N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]benzenesulfonamide
CID 121108464
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-nitrobenzenesulfonamide
CID 121108475
1-(1,3-benzoxazol-2-yl)-N-(cyclopropylmethyl)piperidin-4-amine
CID 115307563
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]butanamide
CID 121109371
1-(1,3-benzoxazol-2-yl)-N'-(cyclopropanecarbonyl)piperidine-4-carbohydrazide
CID 26025752
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-2-chlorobenzamide
CID 121109413
1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-benzylurea
CID 121109523
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-N'-(2-methylpropyl)oxamide
CID 121107967
1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-propan-2-ylurea
CID 121109518
[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]methanol
CID 62371883
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-2-(4-methylphenoxy)acetamide
CID 121109431

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-1-bromomethanesulfonamide?
The IUPAC name of N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-1-bromomethanesulfonamide (CID 121108440) is N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-1-bromomethanesulfonamide.
What is the SMILES notation for N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-1-bromomethanesulfonamide?
The canonical SMILES for N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-1-bromomethanesulfonamide is O=S(=O)(CBr)NCC1CCN(c2nc3ccccc3o2)CC1.
What is the InChIKey of N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-1-bromomethanesulfonamide?
The InChIKey is NBMBYHAFMHLGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O3S/c15-10-22(19,20)16-9-11-5-7-18(8-6-11)14-17-12-3-1-2-4-13(12)21-14/h1-4,11,16H,5-10H2.
What are the key properties of N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-1-bromomethanesulfonamide?
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-1-bromomethanesulfonamide has a molecular weight of 388.29 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-1-bromomethanesulfonamide is sourced from PubChem (CID 121108440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).