ethyl 4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazine-1-carboxylate

C19H28N4O6S — CID 4796538

IUPACethyl 4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H28N4O6S/c1-2-29-19(24)21-13-11-20(12-14-21)17-8-7-16(15-18(17)23(25)26)30(27,28)22-9-5-3-4-6-10-22/h7-8,15H,2-6,9-14H2,1H3
InChIKeyYUZZHTWTEIAEQA-UHFFFAOYSA-N
MW440.52 g/mol
LogP2.44
Rot. Bonds5

About ethyl 4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazine-1-carboxylate

ethyl 4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazine-1-carboxylate (PubChem CID 4796538) has the molecular formula C19H28N4O6S and a molecular weight of 440.52 g/mol. Its IUPAC name is ethyl 4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazine-1-carboxylate
PubChem CID4796538
Molecular FormulaC19H28N4O6S
Molecular Weight440.52 g/mol
Exact Mass440.17
IUPAC Nameethyl 4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H28N4O6S/c1-2-29-19(24)21-13-11-20(12-14-21)17-8-7-16(15-18(17)23(25)26)30(27,28)22-9-5-3-4-6-10-22/h7-8,15H,2-6,9-14H2,1H3
InChIKeyYUZZHTWTEIAEQA-UHFFFAOYSA-N
XLogP2.44
TPSA113.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 52.44
H-Bond Donors ≤ 50
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

[4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 16590084
ethyl 4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazine-1-carboxylate
CID 46797953
1-[4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazin-1-yl]-3-methylbutan-1-one
CID 24661902
1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-4-propylpiperazine
CID 4822749
ethyl 1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxylate
CID 17476824
ethyl 4-(4-ethoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 68642035
1-methylsulfonyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,4-diazepane
CID 24632022
[4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 55346931
(2-fluorophenyl)-[4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]methanone
CID 24652838
[1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)azetidin-3-yl]methanol
CID 75455060
[(3S)-1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol
CID 9311191
N-benzyl-2-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]acetamide
CID 24607550

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazine-1-carboxylate (CID 4796538) is ethyl 4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazine-1-carboxylate?
The InChIKey is YUZZHTWTEIAEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O6S/c1-2-29-19(24)21-13-11-20(12-14-21)17-8-7-16(15-18(17)23(25)26)30(27,28)22-9-5-3-4-6-10-22/h7-8,15H,2-6,9-14H2,1H3.
What are the key properties of ethyl 4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazine-1-carboxylate?
ethyl 4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazine-1-carboxylate has a molecular weight of 440.52 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazine-1-carboxylate is sourced from PubChem (CID 4796538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).