1-[4-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone;hydrochloride

C18H27ClN4O5S — CID 22285821

IUPAC1-[4-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone;hydrochloride
SMILESCS(=O)(=O)N1CCN(C(=O)Cc2ccccc2[N+](=O)[O-])C(CN2CCCC2)C1.Cl
InChIInChI=1S/C18H26N4O5S.ClH/c1-28(26,27)20-10-11-21(16(14-20)13-19-8-4-5-9-19)18(23)12-15-6-2-3-7-17(15)22(24)25;/h2-3,6-7,16H,4-5,8-14H2,1H3;1H
InChIKeyNNJRRWNDMQWHHQ-UHFFFAOYSA-N
MW446.96 g/mol
LogP1.13
Rot. Bonds6

About 1-[4-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone;hydrochloride

1-[4-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone;hydrochloride (PubChem CID 22285821) has the molecular formula C18H27ClN4O5S and a molecular weight of 446.96 g/mol. Its IUPAC name is 1-[4-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone;hydrochloride
PubChem CID22285821
Molecular FormulaC18H27ClN4O5S
Molecular Weight446.96 g/mol
Exact Mass446.14
IUPAC Name1-[4-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone;hydrochloride
SMILESCS(=O)(=O)N1CCN(C(=O)Cc2ccccc2[N+](=O)[O-])C(CN2CCCC2)C1.Cl
InChIInChI=1S/C18H26N4O5S.ClH/c1-28(26,27)20-10-11-21(16(14-20)13-19-8-4-5-9-19)18(23)12-15-6-2-3-7-17(15)22(24)25;/h2-3,6-7,16H,4-5,8-14H2,1H3;1H
InChIKeyNNJRRWNDMQWHHQ-UHFFFAOYSA-N
XLogP1.13
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 51.13
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

methyl 4-[2-(2-nitrophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate;hydrochloride
CID 22285844
1-(4-methylsulfonylpiperazin-1-yl)-2-(2-nitrophenyl)ethanone
CID 51252135
1-[2-(hydroxymethyl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone
CID 43421559
2-(3,4-dichlorophenyl)-1-[(2R)-4-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone
CID 15432851
1-[(2R)-2-ethylpiperidin-1-yl]-2-(2-nitrophenyl)ethanone
CID 7346087
1-[2-(2-hydroxyethyl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone
CID 60743184
methyl (3R)-4-[2-[2-[bis(methylsulfonyl)amino]phenyl]acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate;hydrochloride
CID 70166921
N-[2-[2-[(2S)-4-acetyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]phenyl]acetamide
CID 70167603
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone;hydrochloride
CID 119592640
1-(4-cyclopentylpiperazin-1-yl)-2-(2-nitrophenyl)ethanone
CID 134020582
3-methyl-1-[(2-nitrophenyl)methylsulfonyl]piperidin-4-ol
CID 114680569
5-methyl-1-[(2-nitrophenyl)methylsulfonyl]piperidine-3-carboxylic acid
CID 122105895

Frequently Asked Questions

What is the IUPAC name of 1-[4-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone;hydrochloride?
The IUPAC name of 1-[4-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone;hydrochloride (CID 22285821) is 1-[4-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone;hydrochloride.
What is the SMILES notation for 1-[4-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone;hydrochloride?
The canonical SMILES for 1-[4-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone;hydrochloride is CS(=O)(=O)N1CCN(C(=O)Cc2ccccc2[N+](=O)[O-])C(CN2CCCC2)C1.Cl.
What is the InChIKey of 1-[4-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone;hydrochloride?
The InChIKey is NNJRRWNDMQWHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O5S.ClH/c1-28(26,27)20-10-11-21(16(14-20)13-19-8-4-5-9-19)18(23)12-15-6-2-3-7-17(15)22(24)25;/h2-3,6-7,16H,4-5,8-14H2,1H3;1H.
What are the key properties of 1-[4-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone;hydrochloride?
1-[4-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone;hydrochloride has a molecular weight of 446.96 g/mol, XLogP of 1.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone;hydrochloride is sourced from PubChem (CID 22285821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).