ethyl 1-[3-[2-(2-methyl-5-nitroanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate

C23H27N3O7S — CID 110825083

IUPACethyl 1-[3-[2-(2-methyl-5-nitroanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2cccc(C(=O)CNc3cc([N+](=O)[O-])ccc3C)c2)CC1
InChIInChI=1S/C23H27N3O7S/c1-3-33-23(28)17-9-11-25(12-10-17)34(31,32)20-6-4-5-18(13-20)22(27)15-24-21-14-19(26(29)30)8-7-16(21)2/h4-8,13-14,17,24H,3,9-12,15H2,1-2H3
InChIKeyQPJMPPJDLLTHHN-UHFFFAOYSA-N
MW489.55 g/mol
LogP3.16
Rot. Bonds9

About ethyl 1-[3-[2-(2-methyl-5-nitroanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate

ethyl 1-[3-[2-(2-methyl-5-nitroanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 110825083) has the molecular formula C23H27N3O7S and a molecular weight of 489.55 g/mol. Its IUPAC name is ethyl 1-[3-[2-(2-methyl-5-nitroanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[2-(2-methyl-5-nitroanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID110825083
Molecular FormulaC23H27N3O7S
Molecular Weight489.55 g/mol
Exact Mass489.16
IUPAC Nameethyl 1-[3-[2-(2-methyl-5-nitroanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2cccc(C(=O)CNc3cc([N+](=O)[O-])ccc3C)c2)CC1
InChIInChI=1S/C23H27N3O7S/c1-3-33-23(28)17-9-11-25(12-10-17)34(31,32)20-6-4-5-18(13-20)22(27)15-24-21-14-19(26(29)30)8-7-16(21)2/h4-8,13-14,17,24H,3,9-12,15H2,1-2H3
InChIKeyQPJMPPJDLLTHHN-UHFFFAOYSA-N
XLogP3.16
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 53.16
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

ethyl 1-[3-[2-(3-nitroanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110825049
ethyl 1-[3-[2-(2,4-dimethylanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110825051
ethyl 1-[3-[2-(2,5-dimethoxyanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110825075
N,N-dimethyl-3-[2-(2-methyl-5-nitroanilino)acetyl]benzenesulfonamide
CID 110824430
ethyl 1-[3-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110830330
ethyl 1-[3-[2-[(4-methylphenyl)methylamino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110825086
ethyl 1-[3-[2-[(1,1-dioxothiolan-3-yl)amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110825066
ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 3816303
[2-(3-nitrophenyl)-2-oxoethyl] 1-naphthalen-2-ylsulfonylpiperidine-4-carboxylate
CID 1347495
2-(2-bromo-4-nitroanilino)-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829382
ethyl 1-[3-[2-[[2-(4-bromobenzoyl)-1-benzofuran-3-yl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110830329
ethyl 1-[3-[2-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110830414

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[2-(2-methyl-5-nitroanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-[2-(2-methyl-5-nitroanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate (CID 110825083) is ethyl 1-[3-[2-(2-methyl-5-nitroanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[2-(2-methyl-5-nitroanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[2-(2-methyl-5-nitroanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2cccc(C(=O)CNc3cc([N+](=O)[O-])ccc3C)c2)CC1.
What is the InChIKey of ethyl 1-[3-[2-(2-methyl-5-nitroanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is QPJMPPJDLLTHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O7S/c1-3-33-23(28)17-9-11-25(12-10-17)34(31,32)20-6-4-5-18(13-20)22(27)15-24-21-14-19(26(29)30)8-7-16(21)2/h4-8,13-14,17,24H,3,9-12,15H2,1-2H3.
What are the key properties of ethyl 1-[3-[2-(2-methyl-5-nitroanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate?
ethyl 1-[3-[2-(2-methyl-5-nitroanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 489.55 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[2-(2-methyl-5-nitroanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 110825083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).