(2-methylpiperazin-1-yl)-(3-methylsulfonyl-5-nitrophenyl)methanone;hydrochloride

C13H18ClN3O5S — CID 119473578

IUPAC(2-methylpiperazin-1-yl)-(3-methylsulfonyl-5-nitrophenyl)methanone;hydrochloride
SMILESCC1CNCCN1C(=O)c1cc([N+](=O)[O-])cc(S(C)(=O)=O)c1.Cl
InChIInChI=1S/C13H17N3O5S.ClH/c1-9-8-14-3-4-15(9)13(17)10-5-11(16(18)19)7-12(6-10)22(2,20)21;/h5-7,9,14H,3-4,8H2,1-2H3;1H
InChIKeyIXIQXTUNBUORRX-UHFFFAOYSA-N
MW363.82 g/mol
LogP0.85
Rot. Bonds3

About (2-methylpiperazin-1-yl)-(3-methylsulfonyl-5-nitrophenyl)methanone;hydrochloride

(2-methylpiperazin-1-yl)-(3-methylsulfonyl-5-nitrophenyl)methanone;hydrochloride (PubChem CID 119473578) has the molecular formula C13H18ClN3O5S and a molecular weight of 363.82 g/mol. Its IUPAC name is (2-methylpiperazin-1-yl)-(3-methylsulfonyl-5-nitrophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name(2-methylpiperazin-1-yl)-(3-methylsulfonyl-5-nitrophenyl)methanone;hydrochloride
PubChem CID119473578
Molecular FormulaC13H18ClN3O5S
Molecular Weight363.82 g/mol
Exact Mass363.07
IUPAC Name(2-methylpiperazin-1-yl)-(3-methylsulfonyl-5-nitrophenyl)methanone;hydrochloride
SMILESCC1CNCCN1C(=O)c1cc([N+](=O)[O-])cc(S(C)(=O)=O)c1.Cl
InChIInChI=1S/C13H17N3O5S.ClH/c1-9-8-14-3-4-15(9)13(17)10-5-11(16(18)19)7-12(6-10)22(2,20)21;/h5-7,9,14H,3-4,8H2,1-2H3;1H
InChIKeyIXIQXTUNBUORRX-UHFFFAOYSA-N
XLogP0.85
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 50.85
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

(1-methyl-4-nitropyrrol-2-yl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82705263
(2-fluoro-4-nitrophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119472828
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(3-methylsulfonyl-5-nitrophenyl)methanone
CID 47856967
N-methyl-N-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]-3-nitrobenzenesulfonamide;hydrochloride
CID 119471305
(3-methoxy-4-nitrophenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 103866731
(3-methoxy-4-nitrophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 103866782
(4-cyclopentylsulfonylphenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119471706
(3-chloro-5-nitrophenyl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride
CID 120733816
(3-fluoro-5-nitrophenyl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride
CID 120735241
(2-methylpiperazin-1-yl)-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119472409
3-methylsulfonyl-5-nitro-N-(3-piperazin-1-ylpropyl)benzamide
CID 119394489
(2-methylpiperazin-1-yl)-[1-(4-nitrophenyl)pyrazol-4-yl]methanone
CID 119472078

Frequently Asked Questions

What is the IUPAC name of (2-methylpiperazin-1-yl)-(3-methylsulfonyl-5-nitrophenyl)methanone;hydrochloride?
The IUPAC name of (2-methylpiperazin-1-yl)-(3-methylsulfonyl-5-nitrophenyl)methanone;hydrochloride (CID 119473578) is (2-methylpiperazin-1-yl)-(3-methylsulfonyl-5-nitrophenyl)methanone;hydrochloride.
What is the SMILES notation for (2-methylpiperazin-1-yl)-(3-methylsulfonyl-5-nitrophenyl)methanone;hydrochloride?
The canonical SMILES for (2-methylpiperazin-1-yl)-(3-methylsulfonyl-5-nitrophenyl)methanone;hydrochloride is CC1CNCCN1C(=O)c1cc([N+](=O)[O-])cc(S(C)(=O)=O)c1.Cl.
What is the InChIKey of (2-methylpiperazin-1-yl)-(3-methylsulfonyl-5-nitrophenyl)methanone;hydrochloride?
The InChIKey is IXIQXTUNBUORRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5S.ClH/c1-9-8-14-3-4-15(9)13(17)10-5-11(16(18)19)7-12(6-10)22(2,20)21;/h5-7,9,14H,3-4,8H2,1-2H3;1H.
What are the key properties of (2-methylpiperazin-1-yl)-(3-methylsulfonyl-5-nitrophenyl)methanone;hydrochloride?
(2-methylpiperazin-1-yl)-(3-methylsulfonyl-5-nitrophenyl)methanone;hydrochloride has a molecular weight of 363.82 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpiperazin-1-yl)-(3-methylsulfonyl-5-nitrophenyl)methanone;hydrochloride is sourced from PubChem (CID 119473578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).