N-[2-(4-ethylpiperazin-1-yl)-5-piperidin-1-ylsulfonylphenyl]-5-nitrothiophene-2-carboxamide

C22H29N5O5S2 — CID 24980136

IUPACN-[2-(4-ethylpiperazin-1-yl)-5-piperidin-1-ylsulfonylphenyl]-5-nitrothiophene-2-carboxamide
SMILESCCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2ccc([N+](=O)[O-])s2)CC1
InChIInChI=1S/C22H29N5O5S2/c1-2-24-12-14-25(15-13-24)19-7-6-17(34(31,32)26-10-4-3-5-11-26)16-18(19)23-22(28)20-8-9-21(33-20)27(29)30/h6-9,16H,2-5,10-15H2,1H3,(H,23,28)
InChIKeyGWJHLZXQYPOHGU-UHFFFAOYSA-N
MW507.64 g/mol
LogP3.23
Rot. Bonds7

About N-[2-(4-ethylpiperazin-1-yl)-5-piperidin-1-ylsulfonylphenyl]-5-nitrothiophene-2-carboxamide

N-[2-(4-ethylpiperazin-1-yl)-5-piperidin-1-ylsulfonylphenyl]-5-nitrothiophene-2-carboxamide (PubChem CID 24980136) has the molecular formula C22H29N5O5S2 and a molecular weight of 507.64 g/mol. Its IUPAC name is N-[2-(4-ethylpiperazin-1-yl)-5-piperidin-1-ylsulfonylphenyl]-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-ethylpiperazin-1-yl)-5-piperidin-1-ylsulfonylphenyl]-5-nitrothiophene-2-carboxamide
PubChem CID24980136
Molecular FormulaC22H29N5O5S2
Molecular Weight507.64 g/mol
Exact Mass507.16
IUPAC NameN-[2-(4-ethylpiperazin-1-yl)-5-piperidin-1-ylsulfonylphenyl]-5-nitrothiophene-2-carboxamide
SMILESCCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2ccc([N+](=O)[O-])s2)CC1
InChIInChI=1S/C22H29N5O5S2/c1-2-24-12-14-25(15-13-24)19-7-6-17(34(31,32)26-10-4-3-5-11-26)16-18(19)23-22(28)20-8-9-21(33-20)27(29)30/h6-9,16H,2-5,10-15H2,1H3,(H,23,28)
InChIKeyGWJHLZXQYPOHGU-UHFFFAOYSA-N
XLogP3.23
TPSA116.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.64
LogP ≤ 53.23
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethylpiperazin-1-yl)-5-piperidin-1-ylsulfonylphenyl]-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-[2-(4-ethylpiperazin-1-yl)-5-piperidin-1-ylsulfonylphenyl]-5-nitrothiophene-2-carboxamide (CID 24980136) is N-[2-(4-ethylpiperazin-1-yl)-5-piperidin-1-ylsulfonylphenyl]-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-[2-(4-ethylpiperazin-1-yl)-5-piperidin-1-ylsulfonylphenyl]-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-[2-(4-ethylpiperazin-1-yl)-5-piperidin-1-ylsulfonylphenyl]-5-nitrothiophene-2-carboxamide is CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2ccc([N+](=O)[O-])s2)CC1.
What is the InChIKey of N-[2-(4-ethylpiperazin-1-yl)-5-piperidin-1-ylsulfonylphenyl]-5-nitrothiophene-2-carboxamide?
The InChIKey is GWJHLZXQYPOHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O5S2/c1-2-24-12-14-25(15-13-24)19-7-6-17(34(31,32)26-10-4-3-5-11-26)16-18(19)23-22(28)20-8-9-21(33-20)27(29)30/h6-9,16H,2-5,10-15H2,1H3,(H,23,28).
What are the key properties of N-[2-(4-ethylpiperazin-1-yl)-5-piperidin-1-ylsulfonylphenyl]-5-nitrothiophene-2-carboxamide?
N-[2-(4-ethylpiperazin-1-yl)-5-piperidin-1-ylsulfonylphenyl]-5-nitrothiophene-2-carboxamide has a molecular weight of 507.64 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethylpiperazin-1-yl)-5-piperidin-1-ylsulfonylphenyl]-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 24980136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).