2-methoxy-N-[(1R)-2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]benzamide

C16H16Cl3N3O4S — CID 7060127

IUPAC2-methoxy-N-[(1R)-2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]benzamide
SMILESCOc1ccccc1C(=O)N[C@@H](Nc1ccc(S(N)(=O)=O)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C16H16Cl3N3O4S/c1-26-13-5-3-2-4-12(13)14(23)22-15(16(17,18)19)21-10-6-8-11(9-7-10)27(20,24)25/h2-9,15,21H,1H3,(H,22,23)(H2,20,24,25)/t15-/m1/s1
InChIKeyBPCYYIRUOVNARB-OAHLLOKOSA-N
MW452.75 g/mol
LogP2.88
Rot. Bonds6

About 2-methoxy-N-[(1R)-2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]benzamide

2-methoxy-N-[(1R)-2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]benzamide (PubChem CID 7060127) has the molecular formula C16H16Cl3N3O4S and a molecular weight of 452.75 g/mol. Its IUPAC name is 2-methoxy-N-[(1R)-2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]benzamide.

Molecular Properties

Compound Name2-methoxy-N-[(1R)-2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]benzamide
PubChem CID7060127
Molecular FormulaC16H16Cl3N3O4S
Molecular Weight452.75 g/mol
Exact Mass450.99
IUPAC Name2-methoxy-N-[(1R)-2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]benzamide
SMILESCOc1ccccc1C(=O)N[C@@H](Nc1ccc(S(N)(=O)=O)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C16H16Cl3N3O4S/c1-26-13-5-3-2-4-12(13)14(23)22-15(16(17,18)19)21-10-6-8-11(9-7-10)27(20,24)25/h2-9,15,21H,1H3,(H,22,23)(H2,20,24,25)/t15-/m1/s1
InChIKeyBPCYYIRUOVNARB-OAHLLOKOSA-N
XLogP2.88
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.75
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-nitro-N-[(1R)-2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]benzamide
CID 2316941
2-methoxy-N-[2,2,2-trichloro-1-(3-methylanilino)ethyl]benzamide
CID 3092691
2-methoxy-N-[(2S)-3-methyl-1-oxo-1-(4-sulfamoylanilino)butan-2-yl]benzamide
CID 9034878
2-methyl-N-[2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]propanamide
CID 3092663
2-chloro-N-[(1R)-2,2,2-trichloro-1-(4-methoxyanilino)ethyl]benzamide
CID 1381279
2-chloro-N-[(1S)-2,2,2-trichloro-1-(4-methoxyanilino)ethyl]benzamide
CID 1381280
N-[(1S)-2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]pyridine-3-carboxamide
CID 1089455
N-[2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]butanamide
CID 5101129
2-methoxy-N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]benzamide
CID 3735632
2,6-dimethoxy-N-(4-sulfamoylphenyl)benzamide
CID 954656
2-methoxy-N-[3-oxo-3-(4-sulfamoylanilino)propyl]benzamide
CID 4843806
N-[(1R)-2,2,2-tribromo-1-(4-sulfamoylanilino)ethyl]benzamide
CID 1380220

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[(1R)-2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]benzamide?
The IUPAC name of 2-methoxy-N-[(1R)-2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]benzamide (CID 7060127) is 2-methoxy-N-[(1R)-2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]benzamide.
What is the SMILES notation for 2-methoxy-N-[(1R)-2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]benzamide?
The canonical SMILES for 2-methoxy-N-[(1R)-2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]benzamide is COc1ccccc1C(=O)N[C@@H](Nc1ccc(S(N)(=O)=O)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of 2-methoxy-N-[(1R)-2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]benzamide?
The InChIKey is BPCYYIRUOVNARB-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H16Cl3N3O4S/c1-26-13-5-3-2-4-12(13)14(23)22-15(16(17,18)19)21-10-6-8-11(9-7-10)27(20,24)25/h2-9,15,21H,1H3,(H,22,23)(H2,20,24,25)/t15-/m1/s1.
What are the key properties of 2-methoxy-N-[(1R)-2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]benzamide?
2-methoxy-N-[(1R)-2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]benzamide has a molecular weight of 452.75 g/mol, XLogP of 2.88, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[(1R)-2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]benzamide is sourced from PubChem (CID 7060127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).