1-(3,4-dimethyl-5-nitrophenyl)sulfonyl-4-ethylpiperazine

C14H21N3O4S — CID 39845926

IUPAC1-(3,4-dimethyl-5-nitrophenyl)sulfonyl-4-ethylpiperazine
SMILESCCN1CCN(S(=O)(=O)c2cc(C)c(C)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H21N3O4S/c1-4-15-5-7-16(8-6-15)22(20,21)13-9-11(2)12(3)14(10-13)17(18)19/h9-10H,4-8H2,1-3H3
InChIKeyMKZGOMZNMCKEFB-UHFFFAOYSA-N
MW327.41 g/mol
LogP1.54
Rot. Bonds4

About 1-(3,4-dimethyl-5-nitrophenyl)sulfonyl-4-ethylpiperazine

1-(3,4-dimethyl-5-nitrophenyl)sulfonyl-4-ethylpiperazine (PubChem CID 39845926) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is 1-(3,4-dimethyl-5-nitrophenyl)sulfonyl-4-ethylpiperazine.

Molecular Properties

Compound Name1-(3,4-dimethyl-5-nitrophenyl)sulfonyl-4-ethylpiperazine
PubChem CID39845926
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC Name1-(3,4-dimethyl-5-nitrophenyl)sulfonyl-4-ethylpiperazine
SMILESCCN1CCN(S(=O)(=O)c2cc(C)c(C)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H21N3O4S/c1-4-15-5-7-16(8-6-15)22(20,21)13-9-11(2)12(3)14(10-13)17(18)19/h9-10H,4-8H2,1-3H3
InChIKeyMKZGOMZNMCKEFB-UHFFFAOYSA-N
XLogP1.54
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 51.54
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

3-(4-ethylpiperazin-1-yl)-6-[4-(4-methyl-3,5-dinitrophenyl)sulfonylpiperazin-1-yl]pyridazine
CID 121038128
1-(3,4-dimethyl-5-nitrophenyl)sulfonylazetidin-3-ol
CID 63105522
4-(3,4-dimethyl-5-nitrophenyl)sulfonylpiperazin-2-one
CID 60681286
(2S,6S)-4-(3,4-dimethyl-5-nitrophenyl)sulfonyl-2,6-dimethylmorpholine
CID 7574320
1-(4-fluoro-3-methyl-5-nitrophenyl)sulfonyl-4-methylpiperazine
CID 115421798
1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine
CID 28533169
[(2S)-1-(3,4-dimethyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 66260606
4-(4-ethylpiperazin-1-yl)sulfonyl-3-nitroaniline
CID 62149272
N,N-diethyl-2-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
CID 24525780
4-(azepan-1-ylsulfonyl)-N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-nitroaniline
CID 39008788
4-[4-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]sulfonylmorpholine
CID 55572820
1-(4-methyl-3-nitrophenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazine
CID 9302099

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethyl-5-nitrophenyl)sulfonyl-4-ethylpiperazine?
The IUPAC name of 1-(3,4-dimethyl-5-nitrophenyl)sulfonyl-4-ethylpiperazine (CID 39845926) is 1-(3,4-dimethyl-5-nitrophenyl)sulfonyl-4-ethylpiperazine.
What is the SMILES notation for 1-(3,4-dimethyl-5-nitrophenyl)sulfonyl-4-ethylpiperazine?
The canonical SMILES for 1-(3,4-dimethyl-5-nitrophenyl)sulfonyl-4-ethylpiperazine is CCN1CCN(S(=O)(=O)c2cc(C)c(C)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-(3,4-dimethyl-5-nitrophenyl)sulfonyl-4-ethylpiperazine?
The InChIKey is MKZGOMZNMCKEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-4-15-5-7-16(8-6-15)22(20,21)13-9-11(2)12(3)14(10-13)17(18)19/h9-10H,4-8H2,1-3H3.
What are the key properties of 1-(3,4-dimethyl-5-nitrophenyl)sulfonyl-4-ethylpiperazine?
1-(3,4-dimethyl-5-nitrophenyl)sulfonyl-4-ethylpiperazine has a molecular weight of 327.41 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethyl-5-nitrophenyl)sulfonyl-4-ethylpiperazine is sourced from PubChem (CID 39845926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).