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

C12H16Cl3N3O3S — CID 5101129

IUPACN-[2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]butanamide
SMILESCCCC(=O)NC(Nc1ccc(S(N)(=O)=O)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H16Cl3N3O3S/c1-2-3-10(19)18-11(12(13,14)15)17-8-4-6-9(7-5-8)22(16,20)21/h4-7,11,17H,2-3H2,1H3,(H,18,19)(H2,16,20,21)
InChIKeyCALNDMOEZKAGBM-UHFFFAOYSA-N
MW388.70 g/mol
LogP2.36
Rot. Bonds6

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

N-[2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]butanamide (PubChem CID 5101129) has the molecular formula C12H16Cl3N3O3S and a molecular weight of 388.70 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]butanamide.

Molecular Properties

Compound NameN-[2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]butanamide
PubChem CID5101129
Molecular FormulaC12H16Cl3N3O3S
Molecular Weight388.70 g/mol
Exact Mass387.00
IUPAC NameN-[2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]butanamide
SMILESCCCC(=O)NC(Nc1ccc(S(N)(=O)=O)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H16Cl3N3O3S/c1-2-3-10(19)18-11(12(13,14)15)17-8-4-6-9(7-5-8)22(16,20)21/h4-7,11,17H,2-3H2,1H3,(H,18,19)(H2,16,20,21)
InChIKeyCALNDMOEZKAGBM-UHFFFAOYSA-N
XLogP2.36
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.70
LogP ≤ 52.36
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

2-methyl-N-[2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]propanamide
CID 3092663
N-[(1S)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]propanamide
CID 2145598
2-methoxy-N-[(1R)-2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]benzamide
CID 7060127
N-[1-(4-bromoanilino)-2,2,2-trichloroethyl]heptanamide
CID 3118264
N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]heptanamide
CID 3092412
3-phenyl-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]propanamide
CID 10436344
N-[(1S)-2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]pyridine-3-carboxamide
CID 1089455
2-nitro-N-[(1R)-2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]benzamide
CID 2316941
methyl 4-[[2,2,2-trichloro-1-(decanoylamino)ethyl]amino]benzoate
CID 4613773
2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]acetamide
CID 7037232
4-(pentan-2-ylamino)benzenesulfonamide
CID 43193552
N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]butanamide
CID 2133219

Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]butanamide?
The IUPAC name of N-[2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]butanamide (CID 5101129) is N-[2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]butanamide.
What is the SMILES notation for N-[2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]butanamide?
The canonical SMILES for N-[2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]butanamide is CCCC(=O)NC(Nc1ccc(S(N)(=O)=O)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of N-[2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]butanamide?
The InChIKey is CALNDMOEZKAGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl3N3O3S/c1-2-3-10(19)18-11(12(13,14)15)17-8-4-6-9(7-5-8)22(16,20)21/h4-7,11,17H,2-3H2,1H3,(H,18,19)(H2,16,20,21).
What are the key properties of N-[2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]butanamide?
N-[2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]butanamide has a molecular weight of 388.70 g/mol, XLogP of 2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]butanamide is sourced from PubChem (CID 5101129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).