2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)ethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate

C37H37BrCl2N4O6S — CID 11999548

IUPAC2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)ethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate
SMILESCN1CCC(CCOC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)(SN=O)CC1.Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C22H25Cl2N3O3S.C15H12BrNO3/c1-27-12-9-22(10-13-27,31-26-29)11-14-30-20(28)15-16-5-2-3-8-19(16)25-21-17(23)6-4-7-18(21)24;16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h2-8,25H,9-15H2,1H3;1-7H,8,17H2,(H,18,19)
InChIKeyXPUGOLMPWDHCDB-UHFFFAOYSA-N
MW816.60 g/mol
LogP8.98
Rot. Bonds13

About 2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)ethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate

2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)ethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate (PubChem CID 11999548) has the molecular formula C37H37BrCl2N4O6S and a molecular weight of 816.60 g/mol. Its IUPAC name is 2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)ethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate.

Molecular Properties

Compound Name2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)ethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate
PubChem CID11999548
Molecular FormulaC37H37BrCl2N4O6S
Molecular Weight816.60 g/mol
Exact Mass814.10
IUPAC Name2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)ethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate
SMILESCN1CCC(CCOC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)(SN=O)CC1.Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C22H25Cl2N3O3S.C15H12BrNO3/c1-27-12-9-22(10-13-27,31-26-29)11-14-30-20(28)15-16-5-2-3-8-19(16)25-21-17(23)6-4-7-18(21)24;16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h2-8,25H,9-15H2,1H3;1-7H,8,17H2,(H,18,19)
InChIKeyXPUGOLMPWDHCDB-UHFFFAOYSA-N
XLogP8.98
TPSA151.39 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.60
LogP ≤ 58.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)ethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)ethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate?
The IUPAC name of 2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)ethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate (CID 11999548) is 2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)ethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate.
What is the SMILES notation for 2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)ethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate?
The canonical SMILES for 2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)ethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate is CN1CCC(CCOC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)(SN=O)CC1.Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)ethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate?
The InChIKey is XPUGOLMPWDHCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N3O3S.C15H12BrNO3/c1-27-12-9-22(10-13-27,31-26-29)11-14-30-20(28)15-16-5-2-3-8-19(16)25-21-17(23)6-4-7-18(21)24;16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h2-8,25H,9-15H2,1H3;1-7H,8,17H2,(H,18,19).
What are the key properties of 2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)ethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate?
2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)ethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate has a molecular weight of 816.60 g/mol, XLogP of 8.98, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)ethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate is sourced from PubChem (CID 11999548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).