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

C19H20N4O5S — CID 121108475

IUPACN-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)NCC2CCN(c3nc4ccccc4o3)CC2)c1
InChIInChI=1S/C19H20N4O5S/c24-23(25)15-4-3-5-16(12-15)29(26,27)20-13-14-8-10-22(11-9-14)19-21-17-6-1-2-7-18(17)28-19/h1-7,12,14,20H,8-11,13H2
InChIKeyQJGAWVJETWZSGG-UHFFFAOYSA-N
MW416.46 g/mol
LogP2.93
Rot. Bonds6

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

N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-nitrobenzenesulfonamide (PubChem CID 121108475) has the molecular formula C19H20N4O5S and a molecular weight of 416.46 g/mol. Its IUPAC name is N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-nitrobenzenesulfonamide
PubChem CID121108475
Molecular FormulaC19H20N4O5S
Molecular Weight416.46 g/mol
Exact Mass416.12
IUPAC NameN-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)NCC2CCN(c3nc4ccccc4o3)CC2)c1
InChIInChI=1S/C19H20N4O5S/c24-23(25)15-4-3-5-16(12-15)29(26,27)20-13-14-8-10-22(11-9-14)19-21-17-6-1-2-7-18(17)28-19/h1-7,12,14,20H,8-11,13H2
InChIKeyQJGAWVJETWZSGG-UHFFFAOYSA-N
XLogP2.93
TPSA118.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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]-1-bromomethanesulfonamide
CID 121108440
[1-(5-nitro-1,3-benzoxazol-2-yl)piperidin-4-yl]methanamine
CID 71644867
1-(1,3-benzoxazol-2-yl)-N-(cyclopropylmethyl)piperidin-4-amine
CID 115307563
3-methyl-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide
CID 16887449
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]butanamide
CID 121109371
3-methyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzenesulfonamide
CID 86263506
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 90619223
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
N-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]naphthalene-2-sulfonamide
CID 126468259

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-nitrobenzenesulfonamide (CID 121108475) is N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cccc(S(=O)(=O)NCC2CCN(c3nc4ccccc4o3)CC2)c1.
What is the InChIKey of N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-nitrobenzenesulfonamide?
The InChIKey is QJGAWVJETWZSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5S/c24-23(25)15-4-3-5-16(12-15)29(26,27)20-13-14-8-10-22(11-9-14)19-21-17-6-1-2-7-18(17)28-19/h1-7,12,14,20H,8-11,13H2.
What are the key properties of N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-nitrobenzenesulfonamide?
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-nitrobenzenesulfonamide has a molecular weight of 416.46 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 121108475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).