[1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidin-3-yl]methanol

C17H26N4O5S — CID 42909709

IUPAC[1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidin-3-yl]methanol
SMILESCN1CCN(S(=O)(=O)c2ccc(N3CCCC(CO)C3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H26N4O5S/c1-18-7-9-20(10-8-18)27(25,26)15-4-5-16(17(11-15)21(23)24)19-6-2-3-14(12-19)13-22/h4-5,11,14,22H,2-3,6-10,12-13H2,1H3
InChIKeyWVPRJPJKOKWFIC-UHFFFAOYSA-N
MW398.49 g/mol
LogP0.74
Rot. Bonds5

About [1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidin-3-yl]methanol

[1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidin-3-yl]methanol (PubChem CID 42909709) has the molecular formula C17H26N4O5S and a molecular weight of 398.49 g/mol. Its IUPAC name is [1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidin-3-yl]methanol
PubChem CID42909709
Molecular FormulaC17H26N4O5S
Molecular Weight398.49 g/mol
Exact Mass398.16
IUPAC Name[1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidin-3-yl]methanol
SMILESCN1CCN(S(=O)(=O)c2ccc(N3CCCC(CO)C3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H26N4O5S/c1-18-7-9-20(10-8-18)27(25,26)15-4-5-16(17(11-15)21(23)24)19-6-2-3-14(12-19)13-22/h4-5,11,14,22H,2-3,6-10,12-13H2,1H3
InChIKeyWVPRJPJKOKWFIC-UHFFFAOYSA-N
XLogP0.74
TPSA107.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 50.74
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

[(3R)-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol
CID 9311200
[(3S)-1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol
CID 9311191
[1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)azetidin-3-yl]methanol
CID 75455060
N,N-diethyl-4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrobenzenesulfonamide
CID 9311198
4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 9311264
4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide
CID 9311262
(3S,5S)-5-(hydroxymethyl)-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyrrolidin-3-ol
CID 98794924
1-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperidin-3-ol
CID 18074908
[1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-3-yl]methanol
CID 3325667
N-ethyl-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxamide
CID 30869113
[(3R)-1-(2-nitrophenyl)piperidin-3-yl]methanol
CID 33291102
[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanol
CID 60504621

Frequently Asked Questions

What is the IUPAC name of [1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidin-3-yl]methanol?
The IUPAC name of [1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidin-3-yl]methanol (CID 42909709) is [1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidin-3-yl]methanol.
What is the SMILES notation for [1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidin-3-yl]methanol?
The canonical SMILES for [1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidin-3-yl]methanol is CN1CCN(S(=O)(=O)c2ccc(N3CCCC(CO)C3)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of [1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidin-3-yl]methanol?
The InChIKey is WVPRJPJKOKWFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O5S/c1-18-7-9-20(10-8-18)27(25,26)15-4-5-16(17(11-15)21(23)24)19-6-2-3-14(12-19)13-22/h4-5,11,14,22H,2-3,6-10,12-13H2,1H3.
What are the key properties of [1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidin-3-yl]methanol?
[1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidin-3-yl]methanol has a molecular weight of 398.49 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidin-3-yl]methanol is sourced from PubChem (CID 42909709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).