1-(5-bromothiophen-2-yl)sulfonyl-4-(3-methyl-4-nitrophenyl)piperazine

C15H16BrN3O4S2 — CID 52673640

IUPAC1-(5-bromothiophen-2-yl)sulfonyl-4-(3-methyl-4-nitrophenyl)piperazine
SMILESCc1cc(N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H16BrN3O4S2/c1-11-10-12(2-3-13(11)19(20)21)17-6-8-18(9-7-17)25(22,23)15-5-4-14(16)24-15/h2-5,10H,6-9H2,1H3
InChIKeyTVXKVLCSCBGDMX-UHFFFAOYSA-N
MW446.35 g/mol
LogP3.24
Rot. Bonds4

About 1-(5-bromothiophen-2-yl)sulfonyl-4-(3-methyl-4-nitrophenyl)piperazine

1-(5-bromothiophen-2-yl)sulfonyl-4-(3-methyl-4-nitrophenyl)piperazine (PubChem CID 52673640) has the molecular formula C15H16BrN3O4S2 and a molecular weight of 446.35 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)sulfonyl-4-(3-methyl-4-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)sulfonyl-4-(3-methyl-4-nitrophenyl)piperazine
PubChem CID52673640
Molecular FormulaC15H16BrN3O4S2
Molecular Weight446.35 g/mol
Exact Mass444.98
IUPAC Name1-(5-bromothiophen-2-yl)sulfonyl-4-(3-methyl-4-nitrophenyl)piperazine
SMILESCc1cc(N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H16BrN3O4S2/c1-11-10-12(2-3-13(11)19(20)21)17-6-8-18(9-7-17)25(22,23)15-5-4-14(16)24-15/h2-5,10H,6-9H2,1H3
InChIKeyTVXKVLCSCBGDMX-UHFFFAOYSA-N
XLogP3.24
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.35
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(5-bromothiophen-2-yl)sulfonyl-4-(4-fluorophenyl)piperazine
CID 2018945
4-(3-methyl-4-nitrophenyl)thiomorpholine
CID 11514222
1-(3-methyl-4-nitrophenyl)-4-phenylpiperazine
CID 165348222
1-(3-methyl-4-nitrophenyl)azepane
CID 23103808
1-(5-bromothiophen-2-yl)sulfonyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine
CID 19684961
1-(5-bromothiophen-2-yl)sulfonyl-4-(3,4,5-trimethoxyphenyl)piperazine
CID 3366921
1-methyl-4-[5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]piperazine
CID 2915495
1-(5-bromothiophen-2-yl)sulfonyl-4-ethylsulfonylpiperazine
CID 6470800
1-(4-methoxyphenyl)-4-(3-methyl-4-nitrophenyl)piperazine
CID 58723413
1-(4,5-dibromothiophen-2-yl)sulfonyl-4-(4-nitrophenyl)piperazine
CID 4108166
4-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703300
1-(4-bromo-2-nitrophenyl)-4-(5-chlorothiophen-2-yl)sulfonylpiperazine
CID 55362597

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)sulfonyl-4-(3-methyl-4-nitrophenyl)piperazine?
The IUPAC name of 1-(5-bromothiophen-2-yl)sulfonyl-4-(3-methyl-4-nitrophenyl)piperazine (CID 52673640) is 1-(5-bromothiophen-2-yl)sulfonyl-4-(3-methyl-4-nitrophenyl)piperazine.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)sulfonyl-4-(3-methyl-4-nitrophenyl)piperazine?
The canonical SMILES for 1-(5-bromothiophen-2-yl)sulfonyl-4-(3-methyl-4-nitrophenyl)piperazine is Cc1cc(N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(5-bromothiophen-2-yl)sulfonyl-4-(3-methyl-4-nitrophenyl)piperazine?
The InChIKey is TVXKVLCSCBGDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O4S2/c1-11-10-12(2-3-13(11)19(20)21)17-6-8-18(9-7-17)25(22,23)15-5-4-14(16)24-15/h2-5,10H,6-9H2,1H3.
What are the key properties of 1-(5-bromothiophen-2-yl)sulfonyl-4-(3-methyl-4-nitrophenyl)piperazine?
1-(5-bromothiophen-2-yl)sulfonyl-4-(3-methyl-4-nitrophenyl)piperazine has a molecular weight of 446.35 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)sulfonyl-4-(3-methyl-4-nitrophenyl)piperazine is sourced from PubChem (CID 52673640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).