ethyl 3-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)carbamoyl]-5-nitrobenzoate

C22H25N3O8S — CID 26174256

IUPACethyl 3-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)carbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C22H25N3O8S/c1-3-33-22(27)16-11-15(12-18(13-16)25(28)29)21(26)23-17-7-8-19(32-2)20(14-17)34(30,31)24-9-5-4-6-10-24/h7-8,11-14H,3-6,9-10H2,1-2H3,(H,23,26)
InChIKeyWTPNVNSNQYOLFQ-UHFFFAOYSA-N
MW491.52 g/mol
LogP3.21
Rot. Bonds8

About ethyl 3-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)carbamoyl]-5-nitrobenzoate

ethyl 3-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)carbamoyl]-5-nitrobenzoate (PubChem CID 26174256) has the molecular formula C22H25N3O8S and a molecular weight of 491.52 g/mol. Its IUPAC name is ethyl 3-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)carbamoyl]-5-nitrobenzoate
PubChem CID26174256
Molecular FormulaC22H25N3O8S
Molecular Weight491.52 g/mol
Exact Mass491.14
IUPAC Nameethyl 3-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)carbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C22H25N3O8S/c1-3-33-22(27)16-11-15(12-18(13-16)25(28)29)21(26)23-17-7-8-19(32-2)20(14-17)34(30,31)24-9-5-4-6-10-24/h7-8,11-14H,3-6,9-10H2,1-2H3,(H,23,26)
InChIKeyWTPNVNSNQYOLFQ-UHFFFAOYSA-N
XLogP3.21
TPSA145.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 53.21
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 3-[[3-(azepan-1-ylsulfonyl)phenyl]carbamoyl]-5-nitrobenzoate
CID 25444278
ethyl 3-[(4-methyl-3-sulfamoylphenyl)carbamoyl]-5-nitrobenzoate
CID 46809534
4-amino-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide
CID 25445526
3,4-dimethoxy-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)benzamide
CID 26174301
3,5-difluoro-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)benzamide
CID 4874945
4-methoxy-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)benzamide
CID 7742149
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-2-(4-nitrophenoxy)acetamide
CID 4215827
N-(2-chloro-5-nitrophenyl)-2-(4-methoxy-3-piperidin-1-ylsulfonylanilino)acetamide
CID 5033110
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1-oxidopyridin-1-ium-4-carboxamide
CID 8890703
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-(4-nitropyrazol-1-yl)propanamide
CID 55568502
3-amino-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)benzamide
CID 119677462
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)propanamide
CID 26851836

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)carbamoyl]-5-nitrobenzoate?
The IUPAC name of ethyl 3-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)carbamoyl]-5-nitrobenzoate (CID 26174256) is ethyl 3-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)carbamoyl]-5-nitrobenzoate?
The canonical SMILES for ethyl 3-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)carbamoyl]-5-nitrobenzoate is CCOC(=O)c1cc(C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)carbamoyl]-5-nitrobenzoate?
The InChIKey is WTPNVNSNQYOLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O8S/c1-3-33-22(27)16-11-15(12-18(13-16)25(28)29)21(26)23-17-7-8-19(32-2)20(14-17)34(30,31)24-9-5-4-6-10-24/h7-8,11-14H,3-6,9-10H2,1-2H3,(H,23,26).
What are the key properties of ethyl 3-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)carbamoyl]-5-nitrobenzoate?
ethyl 3-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)carbamoyl]-5-nitrobenzoate has a molecular weight of 491.52 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 26174256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).