N-[(1S,2S)-4,4,4-trichloro-1-(4-chlorophenyl)-2-ethyl-3-oxobutyl]thiophene-2-sulfonamide

C16H15Cl4NO3S2 — CID 134839302

IUPACN-[(1S,2S)-4,4,4-trichloro-1-(4-chlorophenyl)-2-ethyl-3-oxobutyl]thiophene-2-sulfonamide
SMILESCC[C@H](C(=O)C(Cl)(Cl)Cl)[C@H](NS(=O)(=O)c1cccs1)c1ccc(Cl)cc1
InChIInChI=1S/C16H15Cl4NO3S2/c1-2-12(15(22)16(18,19)20)14(10-5-7-11(17)8-6-10)21-26(23,24)13-4-3-9-25-13/h3-9,12,14,21H,2H2,1H3/t12-,14+/m0/s1
InChIKeyDEWAXCJWKDIBDW-GXTWGEPZSA-N
MW475.25 g/mol
LogP5.39
Rot. Bonds7

About N-[(1S,2S)-4,4,4-trichloro-1-(4-chlorophenyl)-2-ethyl-3-oxobutyl]thiophene-2-sulfonamide

N-[(1S,2S)-4,4,4-trichloro-1-(4-chlorophenyl)-2-ethyl-3-oxobutyl]thiophene-2-sulfonamide (PubChem CID 134839302) has the molecular formula C16H15Cl4NO3S2 and a molecular weight of 475.25 g/mol. Its IUPAC name is N-[(1S,2S)-4,4,4-trichloro-1-(4-chlorophenyl)-2-ethyl-3-oxobutyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(1S,2S)-4,4,4-trichloro-1-(4-chlorophenyl)-2-ethyl-3-oxobutyl]thiophene-2-sulfonamide
PubChem CID134839302
Molecular FormulaC16H15Cl4NO3S2
Molecular Weight475.25 g/mol
Exact Mass472.92
IUPAC NameN-[(1S,2S)-4,4,4-trichloro-1-(4-chlorophenyl)-2-ethyl-3-oxobutyl]thiophene-2-sulfonamide
SMILESCC[C@H](C(=O)C(Cl)(Cl)Cl)[C@H](NS(=O)(=O)c1cccs1)c1ccc(Cl)cc1
InChIInChI=1S/C16H15Cl4NO3S2/c1-2-12(15(22)16(18,19)20)14(10-5-7-11(17)8-6-10)21-26(23,24)13-4-3-9-25-13/h3-9,12,14,21H,2H2,1H3/t12-,14+/m0/s1
InChIKeyDEWAXCJWKDIBDW-GXTWGEPZSA-N
XLogP5.39
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.25
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[(1R,2S)-4,4,4-trichloro-1-cyclohexyl-2-methyl-3-oxobutyl]thiophene-2-sulfonamide
CID 102087003
(2S)-3-methyl-2-(thiophen-2-ylsulfonylamino)pentanoic acid
CID 61173993
(2R,3S)-3-methyl-2-(thiophen-2-ylsulfonylamino)pentanamide
CID 95567579
N-[1-(4-propan-2-ylphenyl)ethyl]thiophene-2-sulfonamide
CID 22201168
N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]thiophene-2-sulfonamide
CID 17416898
[2-oxo-2-(pentan-3-ylamino)ethyl] (2R)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoate
CID 7977386
N-[1-(3-chlorophenyl)ethyl]thiophene-2-sulfonamide
CID 51169508
N-propyl-2-(thiophen-2-ylsulfonylamino)propanamide
CID 46820888
(2R)-N-[(4-chlorophenyl)methyl]-3-phenyl-2-(thiophen-2-ylsulfonylamino)propanamide
CID 92714827
4-chloro-N'-thiophen-2-ylsulfonylbenzohydrazide
CID 8500420
N-[2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]thiophene-2-sulfonamide
CID 112507286
(3S)-3-(4-methylphenyl)-3-(thiophen-2-ylsulfonylamino)propanoate
CID 8831032

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-4,4,4-trichloro-1-(4-chlorophenyl)-2-ethyl-3-oxobutyl]thiophene-2-sulfonamide?
The IUPAC name of N-[(1S,2S)-4,4,4-trichloro-1-(4-chlorophenyl)-2-ethyl-3-oxobutyl]thiophene-2-sulfonamide (CID 134839302) is N-[(1S,2S)-4,4,4-trichloro-1-(4-chlorophenyl)-2-ethyl-3-oxobutyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[(1S,2S)-4,4,4-trichloro-1-(4-chlorophenyl)-2-ethyl-3-oxobutyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[(1S,2S)-4,4,4-trichloro-1-(4-chlorophenyl)-2-ethyl-3-oxobutyl]thiophene-2-sulfonamide is CC[C@H](C(=O)C(Cl)(Cl)Cl)[C@H](NS(=O)(=O)c1cccs1)c1ccc(Cl)cc1.
What is the InChIKey of N-[(1S,2S)-4,4,4-trichloro-1-(4-chlorophenyl)-2-ethyl-3-oxobutyl]thiophene-2-sulfonamide?
The InChIKey is DEWAXCJWKDIBDW-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H15Cl4NO3S2/c1-2-12(15(22)16(18,19)20)14(10-5-7-11(17)8-6-10)21-26(23,24)13-4-3-9-25-13/h3-9,12,14,21H,2H2,1H3/t12-,14+/m0/s1.
What are the key properties of N-[(1S,2S)-4,4,4-trichloro-1-(4-chlorophenyl)-2-ethyl-3-oxobutyl]thiophene-2-sulfonamide?
N-[(1S,2S)-4,4,4-trichloro-1-(4-chlorophenyl)-2-ethyl-3-oxobutyl]thiophene-2-sulfonamide has a molecular weight of 475.25 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-4,4,4-trichloro-1-(4-chlorophenyl)-2-ethyl-3-oxobutyl]thiophene-2-sulfonamide is sourced from PubChem (CID 134839302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).