2,2,2-trichloroethyl N-[4-[4-[(4-bromophenyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate

C22H15BrCl3N3O5S — CID 67040512

IUPAC2,2,2-trichloroethyl N-[4-[4-[(4-bromophenyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate
SMILESO=C(Nc1ccc(Sc2ccc(C(=O)Nc3ccc(Br)cc3)cc2[N+](=O)[O-])cc1)OCC(Cl)(Cl)Cl
InChIInChI=1S/C22H15BrCl3N3O5S/c23-14-2-4-15(5-3-14)27-20(30)13-1-10-19(18(11-13)29(32)33)35-17-8-6-16(7-9-17)28-21(31)34-12-22(24,25)26/h1-11H,12H2,(H,27,30)(H,28,31)
InChIKeyXVGJXIWOUBJACK-UHFFFAOYSA-N
MW619.71 g/mol
LogP7.68
Rot. Bonds7

About 2,2,2-trichloroethyl N-[4-[4-[(4-bromophenyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate

2,2,2-trichloroethyl N-[4-[4-[(4-bromophenyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate (PubChem CID 67040512) has the molecular formula C22H15BrCl3N3O5S and a molecular weight of 619.71 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[4-[4-[(4-bromophenyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-[4-[4-[(4-bromophenyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate
PubChem CID67040512
Molecular FormulaC22H15BrCl3N3O5S
Molecular Weight619.71 g/mol
Exact Mass616.90
IUPAC Name2,2,2-trichloroethyl N-[4-[4-[(4-bromophenyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate
SMILESO=C(Nc1ccc(Sc2ccc(C(=O)Nc3ccc(Br)cc3)cc2[N+](=O)[O-])cc1)OCC(Cl)(Cl)Cl
InChIInChI=1S/C22H15BrCl3N3O5S/c23-14-2-4-15(5-3-14)27-20(30)13-1-10-19(18(11-13)29(32)33)35-17-8-6-16(7-9-17)28-21(31)34-12-22(24,25)26/h1-11H,12H2,(H,27,30)(H,28,31)
InChIKeyXVGJXIWOUBJACK-UHFFFAOYSA-N
XLogP7.68
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.71
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2,2,2-trichloroethyl N-[4-[4-[(4-bromophenyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

N-(4-bromophenyl)-4-[4-(methanesulfonamido)phenyl]sulfanyl-3-nitrobenzamide
CID 67040318
4-(4-bromophenyl)sulfanyl-3-nitrobenzamide
CID 9283449
9H-fluoren-9-ylmethyl N-[4-[4-[(5-fluoro-3-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate
CID 67040786
4-bromo-N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
CID 39367805
N-(3-acetamidophenyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
CID 26584159
4-chloro-N-[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3385281
4-bromo-N-(4-carbamoylphenyl)-3-nitrobenzamide
CID 26636179
4-(4-chlorophenyl)sulfanyl-N-cyclopropyl-3-nitrobenzamide
CID 9165629
N-(2-hydroxyethyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
CID 78783584
N-(4-bromophenyl)-4-[2-(dimethylamino)ethylamino]-3-nitrobenzamide
CID 59529894
4-(4-methylphenyl)sulfanyl-3-nitrobenzoate
CID 6924354
4-bromo-N-[3-[(4-bromobenzoyl)amino]-4-nitrophenyl]benzamide
CID 3458872

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[4-[4-[(4-bromophenyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate?
The IUPAC name of 2,2,2-trichloroethyl N-[4-[4-[(4-bromophenyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate (CID 67040512) is 2,2,2-trichloroethyl N-[4-[4-[(4-bromophenyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-[4-[4-[(4-bromophenyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate?
The canonical SMILES for 2,2,2-trichloroethyl N-[4-[4-[(4-bromophenyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate is O=C(Nc1ccc(Sc2ccc(C(=O)Nc3ccc(Br)cc3)cc2[N+](=O)[O-])cc1)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl N-[4-[4-[(4-bromophenyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate?
The InChIKey is XVGJXIWOUBJACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrCl3N3O5S/c23-14-2-4-15(5-3-14)27-20(30)13-1-10-19(18(11-13)29(32)33)35-17-8-6-16(7-9-17)28-21(31)34-12-22(24,25)26/h1-11H,12H2,(H,27,30)(H,28,31).
What are the key properties of 2,2,2-trichloroethyl N-[4-[4-[(4-bromophenyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate?
2,2,2-trichloroethyl N-[4-[4-[(4-bromophenyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate has a molecular weight of 619.71 g/mol, XLogP of 7.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-[4-[4-[(4-bromophenyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate is sourced from PubChem (CID 67040512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).