4-(azepan-1-ylsulfonyl)-N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-nitroaniline

C20H33N5O4S — CID 39008788

IUPAC4-(azepan-1-ylsulfonyl)-N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-nitroaniline
SMILESCCN1CCN(CCNc2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H33N5O4S/c1-2-22-13-15-23(16-14-22)12-9-21-19-8-7-18(17-20(19)25(26)27)30(28,29)24-10-5-3-4-6-11-24/h7-8,17,21H,2-6,9-16H2,1H3
InChIKeyGWABPHLXKVNRJU-UHFFFAOYSA-N
MW439.58 g/mol
LogP2.21
Rot. Bonds8

About 4-(azepan-1-ylsulfonyl)-N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-nitroaniline

4-(azepan-1-ylsulfonyl)-N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-nitroaniline (PubChem CID 39008788) has the molecular formula C20H33N5O4S and a molecular weight of 439.58 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-nitroaniline.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-nitroaniline
PubChem CID39008788
Molecular FormulaC20H33N5O4S
Molecular Weight439.58 g/mol
Exact Mass439.23
IUPAC Name4-(azepan-1-ylsulfonyl)-N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-nitroaniline
SMILESCCN1CCN(CCNc2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H33N5O4S/c1-2-22-13-15-23(16-14-22)12-9-21-19-8-7-18(17-20(19)25(26)27)30(28,29)24-10-5-3-4-6-11-24/h7-8,17,21H,2-6,9-16H2,1H3
InChIKeyGWABPHLXKVNRJU-UHFFFAOYSA-N
XLogP2.21
TPSA99.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 3648122
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 26441981
N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-methyl-2-nitroaniline
CID 133389194
N-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 9281950
(2-nitro-4-piperidin-1-ylsulfonylphenyl)hydrazine
CID 16775038
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)acetamide
CID 14226695
1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-4-propylpiperazine
CID 4822749
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-1-amine
CID 9311427
4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-N-pentylaniline
CID 9186311
4-morpholin-4-ylsulfonyl-2-nitro-N-pentylaniline
CID 40714555
(2R)-2-N,2-N,4-trimethyl-1-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)pentane-1,2-diamine
CID 25349437
4-(4-methylpiperazin-1-yl)sulfonyl-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-2-nitroaniline
CID 40939963

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-nitroaniline?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-nitroaniline (CID 39008788) is 4-(azepan-1-ylsulfonyl)-N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-nitroaniline.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-nitroaniline?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-nitroaniline is CCN1CCN(CCNc2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-nitroaniline?
The InChIKey is GWABPHLXKVNRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O4S/c1-2-22-13-15-23(16-14-22)12-9-21-19-8-7-18(17-20(19)25(26)27)30(28,29)24-10-5-3-4-6-11-24/h7-8,17,21H,2-6,9-16H2,1H3.
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-nitroaniline?
4-(azepan-1-ylsulfonyl)-N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-nitroaniline has a molecular weight of 439.58 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-nitroaniline is sourced from PubChem (CID 39008788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).