N-(3-cyanothiophen-2-yl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide

C17H17N5O5S2 — CID 2500298

IUPACN-(3-cyanothiophen-2-yl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
SMILESN#Cc1ccsc1NC(=O)CN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H17N5O5S2/c18-11-13-5-10-28-17(13)19-16(23)12-20-6-8-21(9-7-20)29(26,27)15-4-2-1-3-14(15)22(24)25/h1-5,10H,6-9,12H2,(H,19,23)
InChIKeySPLDNSQTLRDWBX-UHFFFAOYSA-N
MW435.49 g/mol
LogP1.47
Rot. Bonds6

About N-(3-cyanothiophen-2-yl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide

N-(3-cyanothiophen-2-yl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide (PubChem CID 2500298) has the molecular formula C17H17N5O5S2 and a molecular weight of 435.49 g/mol. Its IUPAC name is N-(3-cyanothiophen-2-yl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-cyanothiophen-2-yl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
PubChem CID2500298
Molecular FormulaC17H17N5O5S2
Molecular Weight435.49 g/mol
Exact Mass435.07
IUPAC NameN-(3-cyanothiophen-2-yl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
SMILESN#Cc1ccsc1NC(=O)CN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H17N5O5S2/c18-11-13-5-10-28-17(13)19-16(23)12-20-6-8-21(9-7-20)29(26,27)15-4-2-1-3-14(15)22(24)25/h1-5,10H,6-9,12H2,(H,19,23)
InChIKeySPLDNSQTLRDWBX-UHFFFAOYSA-N
XLogP1.47
TPSA136.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-(2-fluorophenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
CID 2655894
N-(2-chlorophenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
CID 2086351
N-(3-cyanothiophen-2-yl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 9023310
2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-N-(2-phenylphenyl)acetamide
CID 2655902
N-(5-chloro-2-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
CID 2655862
2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-N-pentylacetamide
CID 8687826
2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-(2-fluorophenyl)acetamide
CID 9286817
N-(benzylcarbamoyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
CID 3930007
N-(3-cyanothiophen-2-yl)-2-piperazin-1-ylacetamide
CID 43162397
N-methyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-N-propan-2-ylacetamide
CID 8687792
N-(3-cyanothiophen-2-yl)-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 22194992
2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-(4-ethylphenyl)acetamide
CID 9286797

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanothiophen-2-yl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide?
The IUPAC name of N-(3-cyanothiophen-2-yl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide (CID 2500298) is N-(3-cyanothiophen-2-yl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide.
What is the SMILES notation for N-(3-cyanothiophen-2-yl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide?
The canonical SMILES for N-(3-cyanothiophen-2-yl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide is N#Cc1ccsc1NC(=O)CN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of N-(3-cyanothiophen-2-yl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide?
The InChIKey is SPLDNSQTLRDWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O5S2/c18-11-13-5-10-28-17(13)19-16(23)12-20-6-8-21(9-7-20)29(26,27)15-4-2-1-3-14(15)22(24)25/h1-5,10H,6-9,12H2,(H,19,23).
What are the key properties of N-(3-cyanothiophen-2-yl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide?
N-(3-cyanothiophen-2-yl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide has a molecular weight of 435.49 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanothiophen-2-yl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide is sourced from PubChem (CID 2500298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).