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

C15H13Cl3N4O5S — CID 2316941

IUPAC2-nitro-N-[(1R)-2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]benzamide
SMILESNS(=O)(=O)c1ccc(N[C@H](NC(=O)c2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C15H13Cl3N4O5S/c16-15(17,18)14(20-9-5-7-10(8-6-9)28(19,26)27)21-13(23)11-3-1-2-4-12(11)22(24)25/h1-8,14,20H,(H,21,23)(H2,19,26,27)/t14-/m1/s1
InChIKeyABFXLZAOMQDREF-CQSZACIVSA-N
MW467.72 g/mol
LogP2.78
Rot. Bonds6

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

2-nitro-N-[(1R)-2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]benzamide (PubChem CID 2316941) has the molecular formula C15H13Cl3N4O5S and a molecular weight of 467.72 g/mol. Its IUPAC name is 2-nitro-N-[(1R)-2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]benzamide.

Molecular Properties

Compound Name2-nitro-N-[(1R)-2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]benzamide
PubChem CID2316941
Molecular FormulaC15H13Cl3N4O5S
Molecular Weight467.72 g/mol
Exact Mass465.97
IUPAC Name2-nitro-N-[(1R)-2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]benzamide
SMILESNS(=O)(=O)c1ccc(N[C@H](NC(=O)c2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C15H13Cl3N4O5S/c16-15(17,18)14(20-9-5-7-10(8-6-9)28(19,26)27)21-13(23)11-3-1-2-4-12(11)22(24)25/h1-8,14,20H,(H,21,23)(H2,19,26,27)/t14-/m1/s1
InChIKeyABFXLZAOMQDREF-CQSZACIVSA-N
XLogP2.78
TPSA144.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.72
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-nitro-N-[(1S)-2,2,2-trichloro-1-(4-chloroanilino)ethyl]benzamide
CID 1380081
2-nitro-N-[(1S)-2,2,2-trichloro-1-(4-methylanilino)ethyl]benzamide
CID 1106942
2-methoxy-N-[(1R)-2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]benzamide
CID 7060127
2-chloro-N-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]benzamide
CID 7060230
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
N-[(1R)-2,2,2-tribromo-1-(4-sulfamoylanilino)ethyl]benzamide
CID 1380220
2-nitro-N-[(1S)-2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]benzamide
CID 98334632
3,5-dinitro-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]benzamide
CID 5057243
2-nitro-N-[(1S)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]benzamide
CID 1380050
2-nitro-N-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]benzamide
CID 1380047
3-[[2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
CID 2829906

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[(1R)-2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]benzamide?
The IUPAC name of 2-nitro-N-[(1R)-2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]benzamide (CID 2316941) is 2-nitro-N-[(1R)-2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]benzamide.
What is the SMILES notation for 2-nitro-N-[(1R)-2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]benzamide?
The canonical SMILES for 2-nitro-N-[(1R)-2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]benzamide is NS(=O)(=O)c1ccc(N[C@H](NC(=O)c2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)cc1.
What is the InChIKey of 2-nitro-N-[(1R)-2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]benzamide?
The InChIKey is ABFXLZAOMQDREF-CQSZACIVSA-N. The full InChI is InChI=1S/C15H13Cl3N4O5S/c16-15(17,18)14(20-9-5-7-10(8-6-9)28(19,26)27)21-13(23)11-3-1-2-4-12(11)22(24)25/h1-8,14,20H,(H,21,23)(H2,19,26,27)/t14-/m1/s1.
What are the key properties of 2-nitro-N-[(1R)-2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]benzamide?
2-nitro-N-[(1R)-2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]benzamide has a molecular weight of 467.72 g/mol, XLogP of 2.78, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[(1R)-2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]benzamide is sourced from PubChem (CID 2316941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).