ethyl 4-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperazine-1-carboxylate

C19H28N4O6S — CID 4824368

IUPACethyl 4-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H28N4O6S/c1-3-29-19(24)21-12-10-20(11-13-21)17-5-4-16(14-18(17)23(25)26)30(27,28)22-8-6-15(2)7-9-22/h4-5,14-15H,3,6-13H2,1-2H3
InChIKeyMKGFHBHIQOMLIH-UHFFFAOYSA-N
MW440.52 g/mol
LogP2.29
Rot. Bonds5

About ethyl 4-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperazine-1-carboxylate

ethyl 4-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperazine-1-carboxylate (PubChem CID 4824368) has the molecular formula C19H28N4O6S and a molecular weight of 440.52 g/mol. Its IUPAC name is ethyl 4-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperazine-1-carboxylate
PubChem CID4824368
Molecular FormulaC19H28N4O6S
Molecular Weight440.52 g/mol
Exact Mass440.17
IUPAC Nameethyl 4-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H28N4O6S/c1-3-29-19(24)21-12-10-20(11-13-21)17-5-4-16(14-18(17)23(25)26)30(27,28)22-8-6-15(2)7-9-22/h4-5,14-15H,3,6-13H2,1-2H3
InChIKeyMKGFHBHIQOMLIH-UHFFFAOYSA-N
XLogP2.29
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 ≤ 52.29
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

Ethyl 4-[(3-nitrophenyl)sulfonyl]piperazinecarboxylate
CID 2842426
1-[2-Nitro-4-(piperidine-1-sulfonyl)phenyl]piperidine-4-carboxylic acid
CID 4868358
1-[4-(2-Nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]ethanone
CID 4544760
1-[4-(Morpholine-4-sulfonyl)-2-nitrophenyl]piperidine-4-carboxylic acid
CID 3862082
N-(3-morpholin-4-ylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 4578832
1-{[4-(4-Hydroxypiperidino)-3-nitrophenyl]sulfonyl}-4-piperidinecarboxylic acid
CID 4672004
1-Methyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazine
CID 5019668
1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)-N,N-dipropylpiperidine-4-carboxamide
CID 24685916
4-(dimethylamino)-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 24979335
1-[4-(4-Morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone
CID 4014661
N-(2-morpholin-4-ylethyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 3247513
1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)-N-prop-2-enylpiperidine-4-carboxamide
CID 3460368

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperazine-1-carboxylate (CID 4824368) is ethyl 4-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 4-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperazine-1-carboxylate?
The InChIKey is MKGFHBHIQOMLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O6S/c1-3-29-19(24)21-12-10-20(11-13-21)17-5-4-16(14-18(17)23(25)26)30(27,28)22-8-6-15(2)7-9-22/h4-5,14-15H,3,6-13H2,1-2H3.
What are the key properties of ethyl 4-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperazine-1-carboxylate?
ethyl 4-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperazine-1-carboxylate has a molecular weight of 440.52 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperazine-1-carboxylate is sourced from PubChem (CID 4824368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).