(3R)-1-(2,4-dichloro-3-nitrophenyl)sulfonyl-3-methylpiperazine

C11H13Cl2N3O4S — CID 104974967

IUPAC(3R)-1-(2,4-dichloro-3-nitrophenyl)sulfonyl-3-methylpiperazine
SMILESC[C@@H]1CN(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2Cl)CCN1
InChIInChI=1S/C11H13Cl2N3O4S/c1-7-6-15(5-4-14-7)21(19,20)9-3-2-8(12)11(10(9)13)16(17)18/h2-3,7,14H,4-6H2,1H3/t7-/m1/s1
InChIKeyFXUQTBBIZQGZTK-SSDOTTSWSA-N
MW354.22 g/mol
LogP1.88
Rot. Bonds3

About (3R)-1-(2,4-dichloro-3-nitrophenyl)sulfonyl-3-methylpiperazine

(3R)-1-(2,4-dichloro-3-nitrophenyl)sulfonyl-3-methylpiperazine (PubChem CID 104974967) has the molecular formula C11H13Cl2N3O4S and a molecular weight of 354.22 g/mol. Its IUPAC name is (3R)-1-(2,4-dichloro-3-nitrophenyl)sulfonyl-3-methylpiperazine.

Molecular Properties

Compound Name(3R)-1-(2,4-dichloro-3-nitrophenyl)sulfonyl-3-methylpiperazine
PubChem CID104974967
Molecular FormulaC11H13Cl2N3O4S
Molecular Weight354.22 g/mol
Exact Mass353.00
IUPAC Name(3R)-1-(2,4-dichloro-3-nitrophenyl)sulfonyl-3-methylpiperazine
SMILESC[C@@H]1CN(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2Cl)CCN1
InChIInChI=1S/C11H13Cl2N3O4S/c1-7-6-15(5-4-14-7)21(19,20)9-3-2-8(12)11(10(9)13)16(17)18/h2-3,7,14H,4-6H2,1H3/t7-/m1/s1
InChIKeyFXUQTBBIZQGZTK-SSDOTTSWSA-N
XLogP1.88
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.22
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2,4-dichloro-3-nitrophenyl)sulfonyl-3-methylpiperazine?
The IUPAC name of (3R)-1-(2,4-dichloro-3-nitrophenyl)sulfonyl-3-methylpiperazine (CID 104974967) is (3R)-1-(2,4-dichloro-3-nitrophenyl)sulfonyl-3-methylpiperazine.
What is the SMILES notation for (3R)-1-(2,4-dichloro-3-nitrophenyl)sulfonyl-3-methylpiperazine?
The canonical SMILES for (3R)-1-(2,4-dichloro-3-nitrophenyl)sulfonyl-3-methylpiperazine is C[C@@H]1CN(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2Cl)CCN1.
What is the InChIKey of (3R)-1-(2,4-dichloro-3-nitrophenyl)sulfonyl-3-methylpiperazine?
The InChIKey is FXUQTBBIZQGZTK-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H13Cl2N3O4S/c1-7-6-15(5-4-14-7)21(19,20)9-3-2-8(12)11(10(9)13)16(17)18/h2-3,7,14H,4-6H2,1H3/t7-/m1/s1.
What are the key properties of (3R)-1-(2,4-dichloro-3-nitrophenyl)sulfonyl-3-methylpiperazine?
(3R)-1-(2,4-dichloro-3-nitrophenyl)sulfonyl-3-methylpiperazine has a molecular weight of 354.22 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2,4-dichloro-3-nitrophenyl)sulfonyl-3-methylpiperazine is sourced from PubChem (CID 104974967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).