2-methyl-N-[2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]propanamide

C12H16Cl3N3O3S — CID 3092663

IUPAC2-methyl-N-[2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]propanamide
SMILESCC(C)C(=O)NC(Nc1ccc(S(N)(=O)=O)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H16Cl3N3O3S/c1-7(2)10(19)18-11(12(13,14)15)17-8-3-5-9(6-4-8)22(16,20)21/h3-7,11,17H,1-2H3,(H,18,19)(H2,16,20,21)
InChIKeyNKWQKUFXMMJQHI-UHFFFAOYSA-N
MW388.70 g/mol
LogP2.21
Rot. Bonds5

About 2-methyl-N-[2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]propanamide

2-methyl-N-[2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]propanamide (PubChem CID 3092663) has the molecular formula C12H16Cl3N3O3S and a molecular weight of 388.70 g/mol. Its IUPAC name is 2-methyl-N-[2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]propanamide
PubChem CID3092663
Molecular FormulaC12H16Cl3N3O3S
Molecular Weight388.70 g/mol
Exact Mass387.00
IUPAC Name2-methyl-N-[2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]propanamide
SMILESCC(C)C(=O)NC(Nc1ccc(S(N)(=O)=O)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H16Cl3N3O3S/c1-7(2)10(19)18-11(12(13,14)15)17-8-3-5-9(6-4-8)22(16,20)21/h3-7,11,17H,1-2H3,(H,18,19)(H2,16,20,21)
InChIKeyNKWQKUFXMMJQHI-UHFFFAOYSA-N
XLogP2.21
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.70
LogP ≤ 52.21
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-[2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]butanamide
CID 5101129
2-methyl-N-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]propanamide
CID 7452222
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
N-[(1S)-2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]pyridine-3-carboxamide
CID 1089455
N-[(1R)-2,2,2-tribromo-1-(4-sulfamoylanilino)ethyl]benzamide
CID 1380220
N-[(1S)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]propanamide
CID 2145598
2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]acetamide
CID 7037232
3-methyl-N-[(1S)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]benzamide
CID 2252592
1-(3-methylbutan-2-yl)-3-(4-sulfamoylphenyl)urea
CID 47120702
3-methoxy-2-(4-sulfamoylanilino)propanoic acid
CID 81079040
2-(benzenesulfonyl)-N-(4-sulfamoylphenyl)propanamide
CID 164613992

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]propanamide?
The IUPAC name of 2-methyl-N-[2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]propanamide (CID 3092663) is 2-methyl-N-[2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]propanamide.
What is the SMILES notation for 2-methyl-N-[2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]propanamide?
The canonical SMILES for 2-methyl-N-[2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]propanamide is CC(C)C(=O)NC(Nc1ccc(S(N)(=O)=O)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of 2-methyl-N-[2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]propanamide?
The InChIKey is NKWQKUFXMMJQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl3N3O3S/c1-7(2)10(19)18-11(12(13,14)15)17-8-3-5-9(6-4-8)22(16,20)21/h3-7,11,17H,1-2H3,(H,18,19)(H2,16,20,21).
What are the key properties of 2-methyl-N-[2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]propanamide?
2-methyl-N-[2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]propanamide has a molecular weight of 388.70 g/mol, XLogP of 2.21, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]propanamide is sourced from PubChem (CID 3092663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).