2-benzyl-1-(4-nitrophenyl)sulfonylpiperazine

C17H19N3O4S — CID 74955238

IUPAC2-benzyl-1-(4-nitrophenyl)sulfonylpiperazine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCNCC2Cc2ccccc2)cc1
InChIInChI=1S/C17H19N3O4S/c21-20(22)15-6-8-17(9-7-15)25(23,24)19-11-10-18-13-16(19)12-14-4-2-1-3-5-14/h1-9,16,18H,10-13H2
InChIKeyNTSDGGCNAHNPFQ-UHFFFAOYSA-N
MW361.42 g/mol
LogP1.80
Rot. Bonds5

About 2-benzyl-1-(4-nitrophenyl)sulfonylpiperazine

2-benzyl-1-(4-nitrophenyl)sulfonylpiperazine (PubChem CID 74955238) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is 2-benzyl-1-(4-nitrophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name2-benzyl-1-(4-nitrophenyl)sulfonylpiperazine
PubChem CID74955238
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name2-benzyl-1-(4-nitrophenyl)sulfonylpiperazine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCNCC2Cc2ccccc2)cc1
InChIInChI=1S/C17H19N3O4S/c21-20(22)15-6-8-17(9-7-15)25(23,24)19-11-10-18-13-16(19)12-14-4-2-1-3-5-14/h1-9,16,18H,10-13H2
InChIKeyNTSDGGCNAHNPFQ-UHFFFAOYSA-N
XLogP1.80
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 51.80
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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Related Compounds

(2R)-2-methyl-1-(4-nitrophenyl)sulfonylpiperazine
CID 82755992
(2R)-2-benzyl-1-methylsulfonylpiperazine
CID 94990746
1-(benzenesulfonyl)-2-(2-methylpropyl)piperazine
CID 82249423
1,4-bis-(4-methylphenyl)sulfonyl-2-[(4-nitrophenyl)methyl]-1,4-diazepane
CID 146745624
6-(2-benzylpiperazin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid
CID 172896135
(2R)-2-benzyl-1-(1,5-diphenylpyrazol-4-yl)sulfonylpiperazine
CID 59324812
(2R)-2-benzyl-1-(1,5-diphenyltriazol-4-yl)sulfonylpiperazine
CID 59324466
2-benzyl-1-(2-methylsulfonylethyl)piperazine
CID 64846831
1-(4-nitrophenyl)sulfonyl-2-(phenoxymethyl)aziridine
CID 54576608
(2S)-2-methyl-1-[(4-nitrophenyl)methylsulfonyl]piperazine;hydrochloride
CID 120717167
2-methyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 62672435
(2R)-1-(4-nitrophenyl)sulfonyl-2-phenylaziridine
CID 11150856

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-(4-nitrophenyl)sulfonylpiperazine?
The IUPAC name of 2-benzyl-1-(4-nitrophenyl)sulfonylpiperazine (CID 74955238) is 2-benzyl-1-(4-nitrophenyl)sulfonylpiperazine.
What is the SMILES notation for 2-benzyl-1-(4-nitrophenyl)sulfonylpiperazine?
The canonical SMILES for 2-benzyl-1-(4-nitrophenyl)sulfonylpiperazine is O=[N+]([O-])c1ccc(S(=O)(=O)N2CCNCC2Cc2ccccc2)cc1.
What is the InChIKey of 2-benzyl-1-(4-nitrophenyl)sulfonylpiperazine?
The InChIKey is NTSDGGCNAHNPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c21-20(22)15-6-8-17(9-7-15)25(23,24)19-11-10-18-13-16(19)12-14-4-2-1-3-5-14/h1-9,16,18H,10-13H2.
What are the key properties of 2-benzyl-1-(4-nitrophenyl)sulfonylpiperazine?
2-benzyl-1-(4-nitrophenyl)sulfonylpiperazine has a molecular weight of 361.42 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-(4-nitrophenyl)sulfonylpiperazine is sourced from PubChem (CID 74955238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).