1-(4-bromo-2-nitrophenyl)-4-(5-chlorothiophen-2-yl)sulfonylpiperazine

C14H13BrClN3O4S2 — CID 55362597

IUPAC1-(4-bromo-2-nitrophenyl)-4-(5-chlorothiophen-2-yl)sulfonylpiperazine
SMILESO=[N+]([O-])c1cc(Br)ccc1N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C14H13BrClN3O4S2/c15-10-1-2-11(12(9-10)19(20)21)17-5-7-18(8-6-17)25(22,23)14-4-3-13(16)24-14/h1-4,9H,5-8H2
InChIKeyYWNMGRKAFCJUIQ-UHFFFAOYSA-N
MW466.77 g/mol
LogP3.58
Rot. Bonds4

About 1-(4-bromo-2-nitrophenyl)-4-(5-chlorothiophen-2-yl)sulfonylpiperazine

1-(4-bromo-2-nitrophenyl)-4-(5-chlorothiophen-2-yl)sulfonylpiperazine (PubChem CID 55362597) has the molecular formula C14H13BrClN3O4S2 and a molecular weight of 466.77 g/mol. Its IUPAC name is 1-(4-bromo-2-nitrophenyl)-4-(5-chlorothiophen-2-yl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(4-bromo-2-nitrophenyl)-4-(5-chlorothiophen-2-yl)sulfonylpiperazine
PubChem CID55362597
Molecular FormulaC14H13BrClN3O4S2
Molecular Weight466.77 g/mol
Exact Mass464.92
IUPAC Name1-(4-bromo-2-nitrophenyl)-4-(5-chlorothiophen-2-yl)sulfonylpiperazine
SMILESO=[N+]([O-])c1cc(Br)ccc1N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C14H13BrClN3O4S2/c15-10-1-2-11(12(9-10)19(20)21)17-5-7-18(8-6-17)25(22,23)14-4-3-13(16)24-14/h1-4,9H,5-8H2
InChIKeyYWNMGRKAFCJUIQ-UHFFFAOYSA-N
XLogP3.58
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.77
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-chloro-2-nitrophenyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 2885451
1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-4-(5-methylthiophen-2-yl)sulfonylpiperazine
CID 26448864
4-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]sulfonyl-2,6-dimethylmorpholine
CID 55681190
1-(4-bromo-2-nitrophenyl)piperidin-4-one
CID 24709544
[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]-cyclopropylmethanone
CID 156648822
4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N,N-dimethyl-3-nitroaniline
CID 2920162
1-(5-bromothiophen-2-yl)sulfonyl-4-(3-methyl-4-nitrophenyl)piperazine
CID 52673640
1-(5-chlorothiophen-2-yl)sulfonyl-4-(2,3-dimethylphenyl)piperazine
CID 3382446
1-(3,4-dichlorophenyl)sulfonyl-4-(4-fluoro-2-nitrophenyl)piperazine
CID 26451257
1-(5-chlorothiophen-2-yl)sulfonylazepane
CID 775842
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
1-(4-chloro-2-nitrophenyl)-4-(4-methoxyphenyl)sulfonylpiperazine
CID 9111502

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-nitrophenyl)-4-(5-chlorothiophen-2-yl)sulfonylpiperazine?
The IUPAC name of 1-(4-bromo-2-nitrophenyl)-4-(5-chlorothiophen-2-yl)sulfonylpiperazine (CID 55362597) is 1-(4-bromo-2-nitrophenyl)-4-(5-chlorothiophen-2-yl)sulfonylpiperazine.
What is the SMILES notation for 1-(4-bromo-2-nitrophenyl)-4-(5-chlorothiophen-2-yl)sulfonylpiperazine?
The canonical SMILES for 1-(4-bromo-2-nitrophenyl)-4-(5-chlorothiophen-2-yl)sulfonylpiperazine is O=[N+]([O-])c1cc(Br)ccc1N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1.
What is the InChIKey of 1-(4-bromo-2-nitrophenyl)-4-(5-chlorothiophen-2-yl)sulfonylpiperazine?
The InChIKey is YWNMGRKAFCJUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClN3O4S2/c15-10-1-2-11(12(9-10)19(20)21)17-5-7-18(8-6-17)25(22,23)14-4-3-13(16)24-14/h1-4,9H,5-8H2.
What are the key properties of 1-(4-bromo-2-nitrophenyl)-4-(5-chlorothiophen-2-yl)sulfonylpiperazine?
1-(4-bromo-2-nitrophenyl)-4-(5-chlorothiophen-2-yl)sulfonylpiperazine has a molecular weight of 466.77 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-nitrophenyl)-4-(5-chlorothiophen-2-yl)sulfonylpiperazine is sourced from PubChem (CID 55362597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).