(2S)-1-(2-methoxy-5-nitrophenyl)sulfonyl-2-methylpiperazine

C12H17N3O5S — CID 82744915

IUPAC(2S)-1-(2-methoxy-5-nitrophenyl)sulfonyl-2-methylpiperazine
SMILESCOc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCNC[C@@H]1C
InChIInChI=1S/C12H17N3O5S/c1-9-8-13-5-6-14(9)21(18,19)12-7-10(15(16)17)3-4-11(12)20-2/h3-4,7,9,13H,5-6,8H2,1-2H3/t9-/m0/s1
InChIKeyKCPRMKPCXKZJPY-VIFPVBQESA-N
MW315.35 g/mol
LogP0.59
Rot. Bonds4

About (2S)-1-(2-methoxy-5-nitrophenyl)sulfonyl-2-methylpiperazine

(2S)-1-(2-methoxy-5-nitrophenyl)sulfonyl-2-methylpiperazine (PubChem CID 82744915) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is (2S)-1-(2-methoxy-5-nitrophenyl)sulfonyl-2-methylpiperazine.

Molecular Properties

Compound Name(2S)-1-(2-methoxy-5-nitrophenyl)sulfonyl-2-methylpiperazine
PubChem CID82744915
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name(2S)-1-(2-methoxy-5-nitrophenyl)sulfonyl-2-methylpiperazine
SMILESCOc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCNC[C@@H]1C
InChIInChI=1S/C12H17N3O5S/c1-9-8-13-5-6-14(9)21(18,19)12-7-10(15(16)17)3-4-11(12)20-2/h3-4,7,9,13H,5-6,8H2,1-2H3/t9-/m0/s1
InChIKeyKCPRMKPCXKZJPY-VIFPVBQESA-N
XLogP0.59
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.59
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

(2R)-1-(2-methoxy-4-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120717030
1-(2-methoxy-5-nitrophenyl)sulfonyl-2-methylpiperidine
CID 46633525
(2R)-2-methyl-1-(4-nitrophenyl)sulfonylpiperazine
CID 82755992
2-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 119969918
1-(2-methoxy-5-nitrophenyl)sulfonyl-3-methylpiperazine
CID 65449938
1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 119970134
1-(2-methoxy-5-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119981861
1-(4-methoxy-2-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 119969721
2-methyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 62672435
2-(2-methoxy-5-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane
CID 120718692
1-(2,5-dichloro-4-methoxyphenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 119969956
1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120708143

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-methoxy-5-nitrophenyl)sulfonyl-2-methylpiperazine?
The IUPAC name of (2S)-1-(2-methoxy-5-nitrophenyl)sulfonyl-2-methylpiperazine (CID 82744915) is (2S)-1-(2-methoxy-5-nitrophenyl)sulfonyl-2-methylpiperazine.
What is the SMILES notation for (2S)-1-(2-methoxy-5-nitrophenyl)sulfonyl-2-methylpiperazine?
The canonical SMILES for (2S)-1-(2-methoxy-5-nitrophenyl)sulfonyl-2-methylpiperazine is COc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCNC[C@@H]1C.
What is the InChIKey of (2S)-1-(2-methoxy-5-nitrophenyl)sulfonyl-2-methylpiperazine?
The InChIKey is KCPRMKPCXKZJPY-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17N3O5S/c1-9-8-13-5-6-14(9)21(18,19)12-7-10(15(16)17)3-4-11(12)20-2/h3-4,7,9,13H,5-6,8H2,1-2H3/t9-/m0/s1.
What are the key properties of (2S)-1-(2-methoxy-5-nitrophenyl)sulfonyl-2-methylpiperazine?
(2S)-1-(2-methoxy-5-nitrophenyl)sulfonyl-2-methylpiperazine has a molecular weight of 315.35 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-methoxy-5-nitrophenyl)sulfonyl-2-methylpiperazine is sourced from PubChem (CID 82744915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).