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

C13H17Cl3N4O3S2 — CID 2830050

IUPACN-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]butanamide
SMILESCCCC(=O)NC(NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C13H17Cl3N4O3S2/c1-2-3-10(21)19-11(13(14,15)16)20-12(24)18-8-4-6-9(7-5-8)25(17,22)23/h4-7,11H,2-3H2,1H3,(H,19,21)(H2,17,22,23)(H2,18,20,24)
InChIKeyLAEKGZQVJNQEEJ-UHFFFAOYSA-N
MW447.80 g/mol
LogP2.23
Rot. Bonds6

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

N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]butanamide (PubChem CID 2830050) has the molecular formula C13H17Cl3N4O3S2 and a molecular weight of 447.80 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]butanamide.

Molecular Properties

Compound NameN-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]butanamide
PubChem CID2830050
Molecular FormulaC13H17Cl3N4O3S2
Molecular Weight447.80 g/mol
Exact Mass445.98
IUPAC NameN-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]butanamide
SMILESCCCC(=O)NC(NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C13H17Cl3N4O3S2/c1-2-3-10(21)19-11(13(14,15)16)20-12(24)18-8-4-6-9(7-5-8)25(17,22)23/h4-7,11H,2-3H2,1H3,(H,19,21)(H2,17,22,23)(H2,18,20,24)
InChIKeyLAEKGZQVJNQEEJ-UHFFFAOYSA-N
XLogP2.23
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.80
LogP ≤ 52.23
H-Bond Donors ≤ 54
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-4-{[(isobutyrylamino)carbothioyl]amino}benzenesulfonamide
CID 1792409
N-cyclohexyl-4-{[(propionylamino)carbothioyl]amino}benzenesulfonamide
CID 1015217
N-(tert-butyl)-4-({[(cyclopropylcarbonyl)amino]carbothioyl}amino)benzenesulfonamide
CID 1015573
N-isobutyryl-N'-[4-(1-pyrrolidinylsulfonyl)phenyl]thiourea
CID 1792484
2-methyl-N-(2,2,2-trichloro-1-{[(4-sulfamoylphenyl)carbamothioyl]amino}ethyl)propanamide
CID 2829950
N-(2,2,2-trichloro-1-{[(4-sulfamoylphenyl)carbamothioyl]amino}ethyl)acetamide
CID 2830085
Acetanilide, 2,2,2-trichloro-4'-(dimethylsulfamoyl)-
CID 31824
Acetanilide, 4'-(bis(2-chloroethyl)sulfamoyl)-
CID 28435
2,2-dimethyl-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]propanamide
CID 2829946
N-({[4-(1-pyrrolidinylsulfonyl)phenyl]amino}carbonothioyl)cyclopropanecarboxamide
CID 1014994
N-(tert-butyl)-4-({[(3-methylbutanoyl)amino]carbothioyl}amino)benzenesulfonamide
CID 1791859
N-(3-methylbutanoyl)-N'-{4-[(4-methyl-1-piperazinyl)sulfonyl]phenyl}thiourea
CID 1791868

Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]butanamide?
The IUPAC name of N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]butanamide (CID 2830050) is N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]butanamide.
What is the SMILES notation for N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]butanamide?
The canonical SMILES for N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]butanamide is CCCC(=O)NC(NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]butanamide?
The InChIKey is LAEKGZQVJNQEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl3N4O3S2/c1-2-3-10(21)19-11(13(14,15)16)20-12(24)18-8-4-6-9(7-5-8)25(17,22)23/h4-7,11H,2-3H2,1H3,(H,19,21)(H2,17,22,23)(H2,18,20,24).
What are the key properties of N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]butanamide?
N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]butanamide has a molecular weight of 447.80 g/mol, XLogP of 2.23, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]butanamide is sourced from PubChem (CID 2830050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).