[1-(2-amino-5-nitrophenyl)sulfonylpiperidin-4-yl]methanol

C12H17N3O5S — CID 62163311

IUPAC[1-(2-amino-5-nitrophenyl)sulfonylpiperidin-4-yl]methanol
SMILESNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(CO)CC1
InChIInChI=1S/C12H17N3O5S/c13-11-2-1-10(15(17)18)7-12(11)21(19,20)14-5-3-9(8-16)4-6-14/h1-2,7,9,16H,3-6,8,13H2
InChIKeyKBYCLCZYWXDREQ-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.57
Rot. Bonds4

About [1-(2-amino-5-nitrophenyl)sulfonylpiperidin-4-yl]methanol

[1-(2-amino-5-nitrophenyl)sulfonylpiperidin-4-yl]methanol (PubChem CID 62163311) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is [1-(2-amino-5-nitrophenyl)sulfonylpiperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-(2-amino-5-nitrophenyl)sulfonylpiperidin-4-yl]methanol
PubChem CID62163311
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name[1-(2-amino-5-nitrophenyl)sulfonylpiperidin-4-yl]methanol
SMILESNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(CO)CC1
InChIInChI=1S/C12H17N3O5S/c13-11-2-1-10(15(17)18)7-12(11)21(19,20)14-5-3-9(8-16)4-6-14/h1-2,7,9,16H,3-6,8,13H2
InChIKeyKBYCLCZYWXDREQ-UHFFFAOYSA-N
XLogP0.57
TPSA126.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(2-amino-4-nitrophenyl)sulfonylpyrrolidin-3-yl]methanol
CID 115966948
[1-(2-amino-5-nitrophenyl)sulfonylpiperidin-2-yl]methanol
CID 62153620
[1-[(2-amino-5-nitrophenyl)methyl]piperidin-4-yl]methanol
CID 62176642
1-(2-chloro-5-nitrophenyl)sulfonylpiperidin-4-amine
CID 29034322
1-(2-amino-5-nitrophenyl)sulfonyl-1,4-diazepan-5-one
CID 62999028
1-(2-chloro-4-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119971647
[1-[2-(2-aminoethyl)-4-nitrophenyl]piperidin-4-yl]methanol
CID 170868844
(3R)-1-(2-chloro-5-nitrophenyl)sulfonylpiperidin-3-amine
CID 28522353
[1-(2-ethyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119972276
[1-(4-amino-2-methylphenyl)sulfonylpiperidin-4-yl]methanol
CID 43258868
1-(2-methyl-5-nitrophenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90585251
N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-amine
CID 119979756

Frequently Asked Questions

What is the IUPAC name of [1-(2-amino-5-nitrophenyl)sulfonylpiperidin-4-yl]methanol?
The IUPAC name of [1-(2-amino-5-nitrophenyl)sulfonylpiperidin-4-yl]methanol (CID 62163311) is [1-(2-amino-5-nitrophenyl)sulfonylpiperidin-4-yl]methanol.
What is the SMILES notation for [1-(2-amino-5-nitrophenyl)sulfonylpiperidin-4-yl]methanol?
The canonical SMILES for [1-(2-amino-5-nitrophenyl)sulfonylpiperidin-4-yl]methanol is Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(CO)CC1.
What is the InChIKey of [1-(2-amino-5-nitrophenyl)sulfonylpiperidin-4-yl]methanol?
The InChIKey is KBYCLCZYWXDREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c13-11-2-1-10(15(17)18)7-12(11)21(19,20)14-5-3-9(8-16)4-6-14/h1-2,7,9,16H,3-6,8,13H2.
What are the key properties of [1-(2-amino-5-nitrophenyl)sulfonylpiperidin-4-yl]methanol?
[1-(2-amino-5-nitrophenyl)sulfonylpiperidin-4-yl]methanol has a molecular weight of 315.35 g/mol, XLogP of 0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-amino-5-nitrophenyl)sulfonylpiperidin-4-yl]methanol is sourced from PubChem (CID 62163311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).