1-(3,4-dimethylphenyl)sulfonyl-4-[(1S)-1-(3-nitrophenyl)ethyl]piperazine

C20H25N3O4S — CID 8691340

IUPAC1-(3,4-dimethylphenyl)sulfonyl-4-[(1S)-1-(3-nitrophenyl)ethyl]piperazine
SMILESCc1ccc(S(=O)(=O)N2CCN([C@@H](C)c3cccc([N+](=O)[O-])c3)CC2)cc1C
InChIInChI=1S/C20H25N3O4S/c1-15-7-8-20(13-16(15)2)28(26,27)22-11-9-21(10-12-22)17(3)18-5-4-6-19(14-18)23(24)25/h4-8,13-14,17H,9-12H2,1-3H3/t17-/m0/s1
InChIKeyQGRVFCYQTIIBLT-KRWDZBQOSA-N
MW403.50 g/mol
LogP3.28
Rot. Bonds5

About 1-(3,4-dimethylphenyl)sulfonyl-4-[(1S)-1-(3-nitrophenyl)ethyl]piperazine

1-(3,4-dimethylphenyl)sulfonyl-4-[(1S)-1-(3-nitrophenyl)ethyl]piperazine (PubChem CID 8691340) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)sulfonyl-4-[(1S)-1-(3-nitrophenyl)ethyl]piperazine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)sulfonyl-4-[(1S)-1-(3-nitrophenyl)ethyl]piperazine
PubChem CID8691340
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name1-(3,4-dimethylphenyl)sulfonyl-4-[(1S)-1-(3-nitrophenyl)ethyl]piperazine
SMILESCc1ccc(S(=O)(=O)N2CCN([C@@H](C)c3cccc([N+](=O)[O-])c3)CC2)cc1C
InChIInChI=1S/C20H25N3O4S/c1-15-7-8-20(13-16(15)2)28(26,27)22-11-9-21(10-12-22)17(3)18-5-4-6-19(14-18)23(24)25/h4-8,13-14,17H,9-12H2,1-3H3/t17-/m0/s1
InChIKeyQGRVFCYQTIIBLT-KRWDZBQOSA-N
XLogP3.28
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.28
H-Bond Donors ≤ 50
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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Related Compounds

1-(2,4-dimethylphenyl)sulfonyl-4-[1-(3-nitrophenyl)ethyl]piperazine
CID 24679993
1-(3-chloro-4-methylphenyl)sulfonyl-4-[1-(3,4-dimethylphenyl)ethyl]piperazine
CID 3226741
1-(3,4-dimethylphenyl)sulfonyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 46556421
1-[1-(3-nitrophenyl)ethyl]azocane
CID 55409923
2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide
CID 55491055
1-(4-methylphenyl)sulfonyl-N-[1-(3-nitrophenyl)ethyl]piperidin-4-amine
CID 112808889
1-[(1S)-1-(3-fluorophenyl)ethyl]-4-(4-methylphenyl)sulfonylpiperazine
CID 51966767
(3-methoxy-4-methylphenyl)-[4-[1-(3-nitrophenyl)ethyl]piperazin-1-yl]methanone
CID 47056683
1-(3,4-dimethoxyphenyl)sulfonyl-4-(3-nitrophenyl)sulfonylpiperazine
CID 19684836
1-methyl-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
CID 7324404
3-(3,4-dimethylphenyl)sulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 43024907
1-(3,4-dimethylphenyl)sulfonyl-4-[2-(4-nitrophenyl)ethyl]piperazine
CID 52673804

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)sulfonyl-4-[(1S)-1-(3-nitrophenyl)ethyl]piperazine?
The IUPAC name of 1-(3,4-dimethylphenyl)sulfonyl-4-[(1S)-1-(3-nitrophenyl)ethyl]piperazine (CID 8691340) is 1-(3,4-dimethylphenyl)sulfonyl-4-[(1S)-1-(3-nitrophenyl)ethyl]piperazine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)sulfonyl-4-[(1S)-1-(3-nitrophenyl)ethyl]piperazine?
The canonical SMILES for 1-(3,4-dimethylphenyl)sulfonyl-4-[(1S)-1-(3-nitrophenyl)ethyl]piperazine is Cc1ccc(S(=O)(=O)N2CCN([C@@H](C)c3cccc([N+](=O)[O-])c3)CC2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)sulfonyl-4-[(1S)-1-(3-nitrophenyl)ethyl]piperazine?
The InChIKey is QGRVFCYQTIIBLT-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-15-7-8-20(13-16(15)2)28(26,27)22-11-9-21(10-12-22)17(3)18-5-4-6-19(14-18)23(24)25/h4-8,13-14,17H,9-12H2,1-3H3/t17-/m0/s1.
What are the key properties of 1-(3,4-dimethylphenyl)sulfonyl-4-[(1S)-1-(3-nitrophenyl)ethyl]piperazine?
1-(3,4-dimethylphenyl)sulfonyl-4-[(1S)-1-(3-nitrophenyl)ethyl]piperazine has a molecular weight of 403.50 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)sulfonyl-4-[(1S)-1-(3-nitrophenyl)ethyl]piperazine is sourced from PubChem (CID 8691340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).