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

C15H14Br3N3O3S — CID 1380220

IUPACN-[(1R)-2,2,2-tribromo-1-(4-sulfamoylanilino)ethyl]benzamide
SMILESNS(=O)(=O)c1ccc(N[C@H](NC(=O)c2ccccc2)C(Br)(Br)Br)cc1
InChIInChI=1S/C15H14Br3N3O3S/c16-15(17,18)14(21-13(22)10-4-2-1-3-5-10)20-11-6-8-12(9-7-11)25(19,23)24/h1-9,14,20H,(H,21,22)(H2,19,23,24)/t14-/m1/s1
InChIKeyLDRCXSFJUTVNKY-CQSZACIVSA-N
MW556.07 g/mol
LogP3.34
Rot. Bonds5

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

N-[(1R)-2,2,2-tribromo-1-(4-sulfamoylanilino)ethyl]benzamide (PubChem CID 1380220) has the molecular formula C15H14Br3N3O3S and a molecular weight of 556.07 g/mol. Its IUPAC name is N-[(1R)-2,2,2-tribromo-1-(4-sulfamoylanilino)ethyl]benzamide.

Molecular Properties

Compound NameN-[(1R)-2,2,2-tribromo-1-(4-sulfamoylanilino)ethyl]benzamide
PubChem CID1380220
Molecular FormulaC15H14Br3N3O3S
Molecular Weight556.07 g/mol
Exact Mass552.83
IUPAC NameN-[(1R)-2,2,2-tribromo-1-(4-sulfamoylanilino)ethyl]benzamide
SMILESNS(=O)(=O)c1ccc(N[C@H](NC(=O)c2ccccc2)C(Br)(Br)Br)cc1
InChIInChI=1S/C15H14Br3N3O3S/c16-15(17,18)14(21-13(22)10-4-2-1-3-5-10)20-11-6-8-12(9-7-11)25(19,23)24/h1-9,14,20H,(H,21,22)(H2,19,23,24)/t14-/m1/s1
InChIKeyLDRCXSFJUTVNKY-CQSZACIVSA-N
XLogP3.34
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.07
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N-[(1S)-2,2,2-tribromo-1-(4-nitroanilino)ethyl]benzamide
CID 98092768
N-[(1S)-2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]pyridine-3-carboxamide
CID 1089455
N-[(1S)-2-oxo-1-(4-sulfamoylanilino)-2-thiophen-2-ylethyl]benzamide
CID 7470378
2-methoxy-N-[(1R)-2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]benzamide
CID 7060127
2-nitro-N-[(1R)-2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]benzamide
CID 2316941
2-methyl-N-[2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]propanamide
CID 3092663
N-[(2S,3S)-3-methyl-1-oxo-1-(4-sulfamoylanilino)pentan-2-yl]benzamide
CID 9034859
N-[(1S)-2,2,2-tribromo-1-(2-nitroanilino)ethyl]benzamide
CID 98092764
N-[2,2,2-tribromo-1-(phenylcarbamothioylamino)ethyl]benzamide
CID 51056719
N-[2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]butanamide
CID 5101129
3-methyl-N-[(1S)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]benzamide
CID 2252592
4-benzoylbenzenesulfonamide
CID 70209200

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2,2,2-tribromo-1-(4-sulfamoylanilino)ethyl]benzamide?
The IUPAC name of N-[(1R)-2,2,2-tribromo-1-(4-sulfamoylanilino)ethyl]benzamide (CID 1380220) is N-[(1R)-2,2,2-tribromo-1-(4-sulfamoylanilino)ethyl]benzamide.
What is the SMILES notation for N-[(1R)-2,2,2-tribromo-1-(4-sulfamoylanilino)ethyl]benzamide?
The canonical SMILES for N-[(1R)-2,2,2-tribromo-1-(4-sulfamoylanilino)ethyl]benzamide is NS(=O)(=O)c1ccc(N[C@H](NC(=O)c2ccccc2)C(Br)(Br)Br)cc1.
What is the InChIKey of N-[(1R)-2,2,2-tribromo-1-(4-sulfamoylanilino)ethyl]benzamide?
The InChIKey is LDRCXSFJUTVNKY-CQSZACIVSA-N. The full InChI is InChI=1S/C15H14Br3N3O3S/c16-15(17,18)14(21-13(22)10-4-2-1-3-5-10)20-11-6-8-12(9-7-11)25(19,23)24/h1-9,14,20H,(H,21,22)(H2,19,23,24)/t14-/m1/s1.
What are the key properties of N-[(1R)-2,2,2-tribromo-1-(4-sulfamoylanilino)ethyl]benzamide?
N-[(1R)-2,2,2-tribromo-1-(4-sulfamoylanilino)ethyl]benzamide has a molecular weight of 556.07 g/mol, XLogP of 3.34, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2,2,2-tribromo-1-(4-sulfamoylanilino)ethyl]benzamide is sourced from PubChem (CID 1380220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).