ethyl 1-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]piperidine-4-carboxylate

C24H28ClN3O8S — CID 2947419

IUPACethyl 1-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C24H28ClN3O8S/c1-4-36-24(30)17-9-11-26(12-10-17)23(29)15-27(21-13-18(25)6-8-22(21)35-3)37(33,34)19-7-5-16(2)20(14-19)28(31)32/h5-8,13-14,17H,4,9-12,15H2,1-3H3
InChIKeyMGEPFXQMGHDIDI-UHFFFAOYSA-N
MW554.02 g/mol
LogP3.56
Rot. Bonds9

About ethyl 1-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]piperidine-4-carboxylate

ethyl 1-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]piperidine-4-carboxylate (PubChem CID 2947419) has the molecular formula C24H28ClN3O8S and a molecular weight of 554.02 g/mol. Its IUPAC name is ethyl 1-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]piperidine-4-carboxylate
PubChem CID2947419
Molecular FormulaC24H28ClN3O8S
Molecular Weight554.02 g/mol
Exact Mass553.13
IUPAC Nameethyl 1-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C24H28ClN3O8S/c1-4-36-24(30)17-9-11-26(12-10-17)23(29)15-27(21-13-18(25)6-8-22(21)35-3)37(33,34)19-7-5-16(2)20(14-19)28(31)32/h5-8,13-14,17H,4,9-12,15H2,1-3H3
InChIKeyMGEPFXQMGHDIDI-UHFFFAOYSA-N
XLogP3.56
TPSA136.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.02
LogP ≤ 53.56
H-Bond Donors ≤ 50
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

2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]ethyl]acetamide
CID 43891802
N-(5-chloro-2-methoxyphenyl)-3,4-dimethoxy-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 1000941
1-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide
CID 43897997
ethyl 1-[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]piperidine-4-carboxylate
CID 2973500
(2S)-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100559409
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide
CID 100703083
(2R)-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125056443
(2S)-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100552705
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(2-ethoxyphenyl)acetamide
CID 2942497
ethyl 1-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]piperidine-4-carboxylate
CID 1076440
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 51345504
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(2,5-dimethylphenyl)acetamide
CID 51345475

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]piperidine-4-carboxylate (CID 2947419) is ethyl 1-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of ethyl 1-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]piperidine-4-carboxylate?
The InChIKey is MGEPFXQMGHDIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O8S/c1-4-36-24(30)17-9-11-26(12-10-17)23(29)15-27(21-13-18(25)6-8-22(21)35-3)37(33,34)19-7-5-16(2)20(14-19)28(31)32/h5-8,13-14,17H,4,9-12,15H2,1-3H3.
What are the key properties of ethyl 1-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]piperidine-4-carboxylate?
ethyl 1-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]piperidine-4-carboxylate has a molecular weight of 554.02 g/mol, XLogP of 3.56, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 2947419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).