1-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperidin-3-ol

C17H25N3O5S — CID 18074908

IUPAC1-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperidin-3-ol
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1N1CCCC(O)C1
InChIInChI=1S/C17H25N3O5S/c21-14-6-5-9-18(13-14)16-8-7-15(12-17(16)20(22)23)26(24,25)19-10-3-1-2-4-11-19/h7-8,12,14,21H,1-6,9-11,13H2
InChIKeyUFOMUNWLTRJZNN-UHFFFAOYSA-N
MW383.47 g/mol
LogP2.12
Rot. Bonds4

About 1-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperidin-3-ol

1-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperidin-3-ol (PubChem CID 18074908) has the molecular formula C17H25N3O5S and a molecular weight of 383.47 g/mol. Its IUPAC name is 1-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperidin-3-ol.

Molecular Properties

Compound Name1-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperidin-3-ol
PubChem CID18074908
Molecular FormulaC17H25N3O5S
Molecular Weight383.47 g/mol
Exact Mass383.15
IUPAC Name1-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperidin-3-ol
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1N1CCCC(O)C1
InChIInChI=1S/C17H25N3O5S/c21-14-6-5-9-18(13-14)16-8-7-15(12-17(16)20(22)23)26(24,25)19-10-3-1-2-4-11-19/h7-8,12,14,21H,1-6,9-11,13H2
InChIKeyUFOMUNWLTRJZNN-UHFFFAOYSA-N
XLogP2.12
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.12
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

[(3S)-1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol
CID 9311191
[(3R)-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol
CID 9311200
(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidine
CID 129419099
[1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)azetidin-3-yl]methanol
CID 75455060
1-(4-bromo-2-nitrophenyl)piperidin-3-ol
CID 55362682
1-[4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitrophenyl]sulfonylazepane
CID 133363811
(2R,6R)-2,6-dimethyl-4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)morpholine
CID 8933248
1-methylsulfonyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,4-diazepane
CID 24632022
[4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 16590084
[1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidin-3-yl]methanol
CID 42909709
N-[1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-4-yl]methanesulfonamide
CID 41332412
N-[1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-4-yl]benzamide
CID 24587906

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperidin-3-ol?
The IUPAC name of 1-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperidin-3-ol (CID 18074908) is 1-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperidin-3-ol.
What is the SMILES notation for 1-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperidin-3-ol?
The canonical SMILES for 1-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperidin-3-ol is O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1N1CCCC(O)C1.
What is the InChIKey of 1-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperidin-3-ol?
The InChIKey is UFOMUNWLTRJZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O5S/c21-14-6-5-9-18(13-14)16-8-7-15(12-17(16)20(22)23)26(24,25)19-10-3-1-2-4-11-19/h7-8,12,14,21H,1-6,9-11,13H2.
What are the key properties of 1-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperidin-3-ol?
1-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperidin-3-ol has a molecular weight of 383.47 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperidin-3-ol is sourced from PubChem (CID 18074908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).