[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone

C22H33N5O5S — CID 16613256

IUPAC[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2ccccc2[N+](=O)[O-])CC1)N1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C22H33N5O5S/c28-22(19-9-13-23(14-10-19)20-7-3-4-8-21(20)27(29)30)24-15-17-26(18-16-24)33(31,32)25-11-5-1-2-6-12-25/h3-4,7-8,19H,1-2,5-6,9-18H2
InChIKeyTZEDBBOCFJADBG-UHFFFAOYSA-N
MW479.60 g/mol
LogP2.08
Rot. Bonds5

About [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone

[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone (PubChem CID 16613256) has the molecular formula C22H33N5O5S and a molecular weight of 479.60 g/mol. Its IUPAC name is [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone
PubChem CID16613256
Molecular FormulaC22H33N5O5S
Molecular Weight479.60 g/mol
Exact Mass479.22
IUPAC Name[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2ccccc2[N+](=O)[O-])CC1)N1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C22H33N5O5S/c28-22(19-9-13-23(14-10-19)20-7-3-4-8-21(20)27(29)30)24-15-17-26(18-16-24)33(31,32)25-11-5-1-2-6-12-25/h3-4,7-8,19H,1-2,5-6,9-18H2
InChIKeyTZEDBBOCFJADBG-UHFFFAOYSA-N
XLogP2.08
TPSA107.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 52.08
H-Bond Donors ≤ 50
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

[1-(2-nitrophenyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 27670338
azetidin-1-yl-[1-(2-nitrophenyl)piperidin-4-yl]methanone
CID 78803930
[(3R,5R)-3,5-dimethylpiperidin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone
CID 40954386
(3-hydroxypiperidin-1-yl)-[1-(2-nitrophenyl)piperidin-4-yl]methanone
CID 110878633
(4-benzyl-1,4-diazepan-1-yl)-[1-(2-nitrophenyl)piperidin-4-yl]methanone
CID 16613193
cyclopropyl-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26947408
[2-(azepan-1-yl)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 46794254
ethane;1-(2-nitrophenyl)piperidine
CID 177332919
[(1S)-2,2-diethyl-1-oxo-1,4-thiazinan-4-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone
CID 99785185
N-(1,3-benzodioxol-5-yl)-1-[1-(2-nitrophenyl)piperidine-4-carbonyl]piperidine-4-carboxamide
CID 41283279
3-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-nitrobenzonitrile
CID 133478535
1-(2-nitrophenyl)-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide
CID 42119835

Frequently Asked Questions

What is the IUPAC name of [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone?
The IUPAC name of [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone (CID 16613256) is [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone.
What is the SMILES notation for [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone?
The canonical SMILES for [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone is O=C(C1CCN(c2ccccc2[N+](=O)[O-])CC1)N1CCN(S(=O)(=O)N2CCCCCC2)CC1.
What is the InChIKey of [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone?
The InChIKey is TZEDBBOCFJADBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O5S/c28-22(19-9-13-23(14-10-19)20-7-3-4-8-21(20)27(29)30)24-15-17-26(18-16-24)33(31,32)25-11-5-1-2-6-12-25/h3-4,7-8,19H,1-2,5-6,9-18H2.
What are the key properties of [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone?
[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone has a molecular weight of 479.60 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone is sourced from PubChem (CID 16613256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).