[2-(4-carbamoylanilino)-2-oxoethyl] 4-(1-methyltetrazol-5-yl)sulfanyl-3-nitrobenzoate

C18H15N7O6S — CID 2078543

IUPAC[2-(4-carbamoylanilino)-2-oxoethyl] 4-(1-methyltetrazol-5-yl)sulfanyl-3-nitrobenzoate
SMILESCn1nnnc1Sc1ccc(C(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15N7O6S/c1-24-18(21-22-23-24)32-14-7-4-11(8-13(14)25(29)30)17(28)31-9-15(26)20-12-5-2-10(3-6-12)16(19)27/h2-8H,9H2,1H3,(H2,19,27)(H,20,26)
InChIKeyOSZQLJOFJAFUFG-UHFFFAOYSA-N
MW457.43 g/mol
LogP1.16
Rot. Bonds8

About [2-(4-carbamoylanilino)-2-oxoethyl] 4-(1-methyltetrazol-5-yl)sulfanyl-3-nitrobenzoate

[2-(4-carbamoylanilino)-2-oxoethyl] 4-(1-methyltetrazol-5-yl)sulfanyl-3-nitrobenzoate (PubChem CID 2078543) has the molecular formula C18H15N7O6S and a molecular weight of 457.43 g/mol. Its IUPAC name is [2-(4-carbamoylanilino)-2-oxoethyl] 4-(1-methyltetrazol-5-yl)sulfanyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-carbamoylanilino)-2-oxoethyl] 4-(1-methyltetrazol-5-yl)sulfanyl-3-nitrobenzoate
PubChem CID2078543
Molecular FormulaC18H15N7O6S
Molecular Weight457.43 g/mol
Exact Mass457.08
IUPAC Name[2-(4-carbamoylanilino)-2-oxoethyl] 4-(1-methyltetrazol-5-yl)sulfanyl-3-nitrobenzoate
SMILESCn1nnnc1Sc1ccc(C(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15N7O6S/c1-24-18(21-22-23-24)32-14-7-4-11(8-13(14)25(29)30)17(28)31-9-15(26)20-12-5-2-10(3-6-12)16(19)27/h2-8H,9H2,1H3,(H2,19,27)(H,20,26)
InChIKeyOSZQLJOFJAFUFG-UHFFFAOYSA-N
XLogP1.16
TPSA185.23 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.43
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-(4-carbamoylanilino)-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7362004
[2-(3,4-difluoroanilino)-2-oxoethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 2604178
[2-(4-carbamoylanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 4854763
[2-(carbamoylamino)-2-oxoethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 2604091
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 18281474
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7715938
[2-(benzylamino)-2-oxoethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 2362643
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 2371429
ethyl 4-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 56772747
[2-oxo-2-(2-phenylethylamino)ethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 2358321
(1R)-1-[4-(1-methyltetrazol-5-yl)sulfanyl-3-nitrophenyl]ethanol
CID 78952066
propyl 4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 56772754

Frequently Asked Questions

What is the IUPAC name of [2-(4-carbamoylanilino)-2-oxoethyl] 4-(1-methyltetrazol-5-yl)sulfanyl-3-nitrobenzoate?
The IUPAC name of [2-(4-carbamoylanilino)-2-oxoethyl] 4-(1-methyltetrazol-5-yl)sulfanyl-3-nitrobenzoate (CID 2078543) is [2-(4-carbamoylanilino)-2-oxoethyl] 4-(1-methyltetrazol-5-yl)sulfanyl-3-nitrobenzoate.
What is the SMILES notation for [2-(4-carbamoylanilino)-2-oxoethyl] 4-(1-methyltetrazol-5-yl)sulfanyl-3-nitrobenzoate?
The canonical SMILES for [2-(4-carbamoylanilino)-2-oxoethyl] 4-(1-methyltetrazol-5-yl)sulfanyl-3-nitrobenzoate is Cn1nnnc1Sc1ccc(C(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-carbamoylanilino)-2-oxoethyl] 4-(1-methyltetrazol-5-yl)sulfanyl-3-nitrobenzoate?
The InChIKey is OSZQLJOFJAFUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N7O6S/c1-24-18(21-22-23-24)32-14-7-4-11(8-13(14)25(29)30)17(28)31-9-15(26)20-12-5-2-10(3-6-12)16(19)27/h2-8H,9H2,1H3,(H2,19,27)(H,20,26).
What are the key properties of [2-(4-carbamoylanilino)-2-oxoethyl] 4-(1-methyltetrazol-5-yl)sulfanyl-3-nitrobenzoate?
[2-(4-carbamoylanilino)-2-oxoethyl] 4-(1-methyltetrazol-5-yl)sulfanyl-3-nitrobenzoate has a molecular weight of 457.43 g/mol, XLogP of 1.16, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-carbamoylanilino)-2-oxoethyl] 4-(1-methyltetrazol-5-yl)sulfanyl-3-nitrobenzoate is sourced from PubChem (CID 2078543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).