N-[2-(4-acetamidoanilino)-2-oxoethyl]-2-(4-chlorophenyl)sulfanyl-N-ethyl-5-nitrobenzamide

C25H23ClN4O5S — CID 25163407

IUPACN-[2-(4-acetamidoanilino)-2-oxoethyl]-2-(4-chlorophenyl)sulfanyl-N-ethyl-5-nitrobenzamide
SMILESCCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C25H23ClN4O5S/c1-3-29(15-24(32)28-19-8-6-18(7-9-19)27-16(2)31)25(33)22-14-20(30(34)35)10-13-23(22)36-21-11-4-17(26)5-12-21/h4-14H,3,15H2,1-2H3,(H,27,31)(H,28,32)
InChIKeyQTAHMRXRMVHHTC-UHFFFAOYSA-N
MW527.00 g/mol
LogP5.46
Rot. Bonds9

About N-[2-(4-acetamidoanilino)-2-oxoethyl]-2-(4-chlorophenyl)sulfanyl-N-ethyl-5-nitrobenzamide

N-[2-(4-acetamidoanilino)-2-oxoethyl]-2-(4-chlorophenyl)sulfanyl-N-ethyl-5-nitrobenzamide (PubChem CID 25163407) has the molecular formula C25H23ClN4O5S and a molecular weight of 527.00 g/mol. Its IUPAC name is N-[2-(4-acetamidoanilino)-2-oxoethyl]-2-(4-chlorophenyl)sulfanyl-N-ethyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(4-acetamidoanilino)-2-oxoethyl]-2-(4-chlorophenyl)sulfanyl-N-ethyl-5-nitrobenzamide
PubChem CID25163407
Molecular FormulaC25H23ClN4O5S
Molecular Weight527.00 g/mol
Exact Mass526.11
IUPAC NameN-[2-(4-acetamidoanilino)-2-oxoethyl]-2-(4-chlorophenyl)sulfanyl-N-ethyl-5-nitrobenzamide
SMILESCCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C25H23ClN4O5S/c1-3-29(15-24(32)28-19-8-6-18(7-9-19)27-16(2)31)25(33)22-14-20(30(34)35)10-13-23(22)36-21-11-4-17(26)5-12-21/h4-14H,3,15H2,1-2H3,(H,27,31)(H,28,32)
InChIKeyQTAHMRXRMVHHTC-UHFFFAOYSA-N
XLogP5.46
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.00
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-acetamidoanilino)-2-oxoethyl]-2-(4-chlorophenyl)sulfanyl-N-ethyl-5-nitrobenzamide?
The IUPAC name of N-[2-(4-acetamidoanilino)-2-oxoethyl]-2-(4-chlorophenyl)sulfanyl-N-ethyl-5-nitrobenzamide (CID 25163407) is N-[2-(4-acetamidoanilino)-2-oxoethyl]-2-(4-chlorophenyl)sulfanyl-N-ethyl-5-nitrobenzamide.
What is the SMILES notation for N-[2-(4-acetamidoanilino)-2-oxoethyl]-2-(4-chlorophenyl)sulfanyl-N-ethyl-5-nitrobenzamide?
The canonical SMILES for N-[2-(4-acetamidoanilino)-2-oxoethyl]-2-(4-chlorophenyl)sulfanyl-N-ethyl-5-nitrobenzamide is CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-acetamidoanilino)-2-oxoethyl]-2-(4-chlorophenyl)sulfanyl-N-ethyl-5-nitrobenzamide?
The InChIKey is QTAHMRXRMVHHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O5S/c1-3-29(15-24(32)28-19-8-6-18(7-9-19)27-16(2)31)25(33)22-14-20(30(34)35)10-13-23(22)36-21-11-4-17(26)5-12-21/h4-14H,3,15H2,1-2H3,(H,27,31)(H,28,32).
What are the key properties of N-[2-(4-acetamidoanilino)-2-oxoethyl]-2-(4-chlorophenyl)sulfanyl-N-ethyl-5-nitrobenzamide?
N-[2-(4-acetamidoanilino)-2-oxoethyl]-2-(4-chlorophenyl)sulfanyl-N-ethyl-5-nitrobenzamide has a molecular weight of 527.00 g/mol, XLogP of 5.46, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-acetamidoanilino)-2-oxoethyl]-2-(4-chlorophenyl)sulfanyl-N-ethyl-5-nitrobenzamide is sourced from PubChem (CID 25163407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).