1-(4-methyl-3-nitrophenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazine

C19H23N3O4S — CID 9302099

IUPAC1-(4-methyl-3-nitrophenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazine
SMILESCc1cccc(CN2CCN(S(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)CC2)c1
InChIInChI=1S/C19H23N3O4S/c1-15-4-3-5-17(12-15)14-20-8-10-21(11-9-20)27(25,26)18-7-6-16(2)19(13-18)22(23)24/h3-7,12-13H,8-11,14H2,1-2H3
InChIKeyXELMXECWQPFGPG-UHFFFAOYSA-N
MW389.48 g/mol
LogP2.72
Rot. Bonds5

About 1-(4-methyl-3-nitrophenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazine

1-(4-methyl-3-nitrophenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazine (PubChem CID 9302099) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is 1-(4-methyl-3-nitrophenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-(4-methyl-3-nitrophenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazine
PubChem CID9302099
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC Name1-(4-methyl-3-nitrophenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazine
SMILESCc1cccc(CN2CCN(S(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)CC2)c1
InChIInChI=1S/C19H23N3O4S/c1-15-4-3-5-17(12-15)14-20-8-10-21(11-9-20)27(25,26)18-7-6-16(2)19(13-18)22(23)24/h3-7,12-13H,8-11,14H2,1-2H3
InChIKeyXELMXECWQPFGPG-UHFFFAOYSA-N
XLogP2.72
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 52.72
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-(4-ethylphenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazine
CID 4994124
1-(4-methylphenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine
CID 1364878
1-[(3-methylphenyl)methyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
CID 113073961
1-[(3-fluorophenyl)methyl]-4-(4-methoxy-3-nitrophenyl)sulfonylpiperazine
CID 46809767
1-benzyl-4-(4-methyl-2-nitrophenyl)sulfonylpiperazine
CID 162385737
1-[(3-chlorophenyl)methyl]-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 4849534
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-4-[(3-methylphenyl)methyl]piperazine
CID 55361889
6-[4-[(3-methylphenyl)methyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
CID 110398823
N,N-diethyl-2-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
CID 24525780
N-cyclopentyl-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]sulfonylbenzenesulfonamide
CID 25040953
1-(4-fluorophenyl)sulfonyl-4-(4-methyl-3-nitrophenyl)sulfonyl-1,4-diazepane
CID 26544783
1-[(3-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 1343020

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-3-nitrophenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazine?
The IUPAC name of 1-(4-methyl-3-nitrophenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazine (CID 9302099) is 1-(4-methyl-3-nitrophenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazine.
What is the SMILES notation for 1-(4-methyl-3-nitrophenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazine?
The canonical SMILES for 1-(4-methyl-3-nitrophenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazine is Cc1cccc(CN2CCN(S(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)CC2)c1.
What is the InChIKey of 1-(4-methyl-3-nitrophenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazine?
The InChIKey is XELMXECWQPFGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-15-4-3-5-17(12-15)14-20-8-10-21(11-9-20)27(25,26)18-7-6-16(2)19(13-18)22(23)24/h3-7,12-13H,8-11,14H2,1-2H3.
What are the key properties of 1-(4-methyl-3-nitrophenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazine?
1-(4-methyl-3-nitrophenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazine has a molecular weight of 389.48 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3-nitrophenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazine is sourced from PubChem (CID 9302099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).