N-[(2R)-1-methoxypropan-2-yl]-3-nitro-4-piperidin-1-ylbenzenesulfonamide

C15H23N3O5S — CID 9186041

IUPACN-[(2R)-1-methoxypropan-2-yl]-3-nitro-4-piperidin-1-ylbenzenesulfonamide
SMILESCOC[C@@H](C)NS(=O)(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H23N3O5S/c1-12(11-23-2)16-24(21,22)13-6-7-14(15(10-13)18(19)20)17-8-4-3-5-9-17/h6-7,10,12,16H,3-5,8-9,11H2,1-2H3/t12-/m1/s1
InChIKeyUILWARLFULTNMK-GFCCVEGCSA-N
MW357.43 g/mol
LogP1.90
Rot. Bonds7

About N-[(2R)-1-methoxypropan-2-yl]-3-nitro-4-piperidin-1-ylbenzenesulfonamide

N-[(2R)-1-methoxypropan-2-yl]-3-nitro-4-piperidin-1-ylbenzenesulfonamide (PubChem CID 9186041) has the molecular formula C15H23N3O5S and a molecular weight of 357.43 g/mol. Its IUPAC name is N-[(2R)-1-methoxypropan-2-yl]-3-nitro-4-piperidin-1-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-1-methoxypropan-2-yl]-3-nitro-4-piperidin-1-ylbenzenesulfonamide
PubChem CID9186041
Molecular FormulaC15H23N3O5S
Molecular Weight357.43 g/mol
Exact Mass357.14
IUPAC NameN-[(2R)-1-methoxypropan-2-yl]-3-nitro-4-piperidin-1-ylbenzenesulfonamide
SMILESCOC[C@@H](C)NS(=O)(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H23N3O5S/c1-12(11-23-2)16-24(21,22)13-6-7-14(15(10-13)18(19)20)17-8-4-3-5-9-17/h6-7,10,12,16H,3-5,8-9,11H2,1-2H3/t12-/m1/s1
InChIKeyUILWARLFULTNMK-GFCCVEGCSA-N
XLogP1.90
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide
CID 26451919
N-[(2R)-1-methoxypropan-2-yl]-3-nitro-4-(4-pyrrolidin-1-ylanilino)benzenesulfonamide
CID 26452884
4-(4-methylpiperazin-4-ium-1-yl)-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 9186167
N-butyl-3-nitro-4-piperidin-1-ylbenzenesulfonamide
CID 21205326
4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide
CID 9213087
3-hydrazinyl-N-(1-methoxypropan-2-yl)-4-nitrobenzenesulfonamide
CID 82854516
N-[(2S)-1-methoxypropan-2-yl]-3-nitro-4-phenylsulfanylbenzenesulfonamide
CID 9279167
4-(azetidin-1-yl)-N-tert-butyl-3-nitrobenzenesulfonamide
CID 17491207
4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 9311264
3-chloro-N-[(2R)-1-methoxypropan-2-yl]-4-methyl-5-nitrobenzenesulfonamide
CID 8777981
4-[(4-methoxyphenyl)methylamino]-N-[(2S)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide
CID 9282068
4-(azepane-1-carbonyl)-N-[(2R)-1-methoxypropan-2-yl]benzenesulfonamide
CID 9314889

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-methoxypropan-2-yl]-3-nitro-4-piperidin-1-ylbenzenesulfonamide?
The IUPAC name of N-[(2R)-1-methoxypropan-2-yl]-3-nitro-4-piperidin-1-ylbenzenesulfonamide (CID 9186041) is N-[(2R)-1-methoxypropan-2-yl]-3-nitro-4-piperidin-1-ylbenzenesulfonamide.
What is the SMILES notation for N-[(2R)-1-methoxypropan-2-yl]-3-nitro-4-piperidin-1-ylbenzenesulfonamide?
The canonical SMILES for N-[(2R)-1-methoxypropan-2-yl]-3-nitro-4-piperidin-1-ylbenzenesulfonamide is COC[C@@H](C)NS(=O)(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(2R)-1-methoxypropan-2-yl]-3-nitro-4-piperidin-1-ylbenzenesulfonamide?
The InChIKey is UILWARLFULTNMK-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H23N3O5S/c1-12(11-23-2)16-24(21,22)13-6-7-14(15(10-13)18(19)20)17-8-4-3-5-9-17/h6-7,10,12,16H,3-5,8-9,11H2,1-2H3/t12-/m1/s1.
What are the key properties of N-[(2R)-1-methoxypropan-2-yl]-3-nitro-4-piperidin-1-ylbenzenesulfonamide?
N-[(2R)-1-methoxypropan-2-yl]-3-nitro-4-piperidin-1-ylbenzenesulfonamide has a molecular weight of 357.43 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-methoxypropan-2-yl]-3-nitro-4-piperidin-1-ylbenzenesulfonamide is sourced from PubChem (CID 9186041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).