methyl 2-[5-(hydroxymethyl)-4-(2-nitrophenyl)sulfonylpiperazin-2-yl]acetate

C14H19N3O7S — CID 170562996

IUPACmethyl 2-[5-(hydroxymethyl)-4-(2-nitrophenyl)sulfonylpiperazin-2-yl]acetate
SMILESCOC(=O)CC1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C(CO)CN1
InChIInChI=1S/C14H19N3O7S/c1-24-14(19)6-10-8-16(11(9-18)7-15-10)25(22,23)13-5-3-2-4-12(13)17(20)21/h2-5,10-11,15,18H,6-9H2,1H3
InChIKeyOKXBKZDSVHTCMO-UHFFFAOYSA-N
MW373.39 g/mol
LogP-0.52
Rot. Bonds6

About methyl 2-[5-(hydroxymethyl)-4-(2-nitrophenyl)sulfonylpiperazin-2-yl]acetate

methyl 2-[5-(hydroxymethyl)-4-(2-nitrophenyl)sulfonylpiperazin-2-yl]acetate (PubChem CID 170562996) has the molecular formula C14H19N3O7S and a molecular weight of 373.39 g/mol. Its IUPAC name is methyl 2-[5-(hydroxymethyl)-4-(2-nitrophenyl)sulfonylpiperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(hydroxymethyl)-4-(2-nitrophenyl)sulfonylpiperazin-2-yl]acetate
PubChem CID170562996
Molecular FormulaC14H19N3O7S
Molecular Weight373.39 g/mol
Exact Mass373.09
IUPAC Namemethyl 2-[5-(hydroxymethyl)-4-(2-nitrophenyl)sulfonylpiperazin-2-yl]acetate
SMILESCOC(=O)CC1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C(CO)CN1
InChIInChI=1S/C14H19N3O7S/c1-24-14(19)6-10-8-16(11(9-18)7-15-10)25(22,23)13-5-3-2-4-12(13)17(20)21/h2-5,10-11,15,18H,6-9H2,1H3
InChIKeyOKXBKZDSVHTCMO-UHFFFAOYSA-N
XLogP-0.52
TPSA139.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

2-tert-butyl-5-(hydroxymethyl)-2-(2-methoxy-2-oxoethyl)-4-(2-nitrophenyl)sulfonylpiperazine-1-carboxylic acid
CID 175498210
methyl 2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(2-nitrophenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetate
CID 71723228
N-methyl-1-[1-(2-nitrophenyl)sulfonylpiperidin-2-yl]methanamine
CID 63250411
methyl 4-[4-(2-nitrophenyl)sulfonylpiperazin-2-yl]benzoate
CID 175829123
1-(2-nitrophenyl)sulfonylpiperazin-2-ol
CID 174480928
[4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamic acid
CID 118024625
3-methyl-1-(2-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 119981791
N-[(2S)-4,4-dimethyl-1-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-5-oxopentan-2-yl]acetamide
CID 138628371
methyl (2R)-2-benzyl-1-(2-nitrophenyl)sulfonylaziridine-2-carboxylate
CID 15981845
methyl (2S)-3-(1H-indol-3-yl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate
CID 126560515
[1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61409335
3-methyl-2-(2-nitrophenyl)sulfonyl-2-azaspiro[4.5]decane
CID 177419230

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(hydroxymethyl)-4-(2-nitrophenyl)sulfonylpiperazin-2-yl]acetate?
The IUPAC name of methyl 2-[5-(hydroxymethyl)-4-(2-nitrophenyl)sulfonylpiperazin-2-yl]acetate (CID 170562996) is methyl 2-[5-(hydroxymethyl)-4-(2-nitrophenyl)sulfonylpiperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-(hydroxymethyl)-4-(2-nitrophenyl)sulfonylpiperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[5-(hydroxymethyl)-4-(2-nitrophenyl)sulfonylpiperazin-2-yl]acetate is COC(=O)CC1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C(CO)CN1.
What is the InChIKey of methyl 2-[5-(hydroxymethyl)-4-(2-nitrophenyl)sulfonylpiperazin-2-yl]acetate?
The InChIKey is OKXBKZDSVHTCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O7S/c1-24-14(19)6-10-8-16(11(9-18)7-15-10)25(22,23)13-5-3-2-4-12(13)17(20)21/h2-5,10-11,15,18H,6-9H2,1H3.
What are the key properties of methyl 2-[5-(hydroxymethyl)-4-(2-nitrophenyl)sulfonylpiperazin-2-yl]acetate?
methyl 2-[5-(hydroxymethyl)-4-(2-nitrophenyl)sulfonylpiperazin-2-yl]acetate has a molecular weight of 373.39 g/mol, XLogP of -0.52, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(hydroxymethyl)-4-(2-nitrophenyl)sulfonylpiperazin-2-yl]acetate is sourced from PubChem (CID 170562996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).