N-[(1R,2S)-4,4,4-trichloro-1-cyclohexyl-2-methyl-3-oxobutyl]thiophene-2-sulfonamide

C15H20Cl3NO3S2 — CID 102087003

IUPACN-[(1R,2S)-4,4,4-trichloro-1-cyclohexyl-2-methyl-3-oxobutyl]thiophene-2-sulfonamide
SMILESC[C@H](C(=O)C(Cl)(Cl)Cl)[C@H](NS(=O)(=O)c1cccs1)C1CCCCC1
InChIInChI=1S/C15H20Cl3NO3S2/c1-10(14(20)15(16,17)18)13(11-6-3-2-4-7-11)19-24(21,22)12-8-5-9-23-12/h5,8-11,13,19H,2-4,6-7H2,1H3/t10-,13-/m0/s1
InChIKeyCMEMCBGBQVBJNI-GWCFXTLKSA-N
MW432.82 g/mol
LogP4.55
Rot. Bonds6

About N-[(1R,2S)-4,4,4-trichloro-1-cyclohexyl-2-methyl-3-oxobutyl]thiophene-2-sulfonamide

N-[(1R,2S)-4,4,4-trichloro-1-cyclohexyl-2-methyl-3-oxobutyl]thiophene-2-sulfonamide (PubChem CID 102087003) has the molecular formula C15H20Cl3NO3S2 and a molecular weight of 432.82 g/mol. Its IUPAC name is N-[(1R,2S)-4,4,4-trichloro-1-cyclohexyl-2-methyl-3-oxobutyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(1R,2S)-4,4,4-trichloro-1-cyclohexyl-2-methyl-3-oxobutyl]thiophene-2-sulfonamide
PubChem CID102087003
Molecular FormulaC15H20Cl3NO3S2
Molecular Weight432.82 g/mol
Exact Mass431.00
IUPAC NameN-[(1R,2S)-4,4,4-trichloro-1-cyclohexyl-2-methyl-3-oxobutyl]thiophene-2-sulfonamide
SMILESC[C@H](C(=O)C(Cl)(Cl)Cl)[C@H](NS(=O)(=O)c1cccs1)C1CCCCC1
InChIInChI=1S/C15H20Cl3NO3S2/c1-10(14(20)15(16,17)18)13(11-6-3-2-4-7-11)19-24(21,22)12-8-5-9-23-12/h5,8-11,13,19H,2-4,6-7H2,1H3/t10-,13-/m0/s1
InChIKeyCMEMCBGBQVBJNI-GWCFXTLKSA-N
XLogP4.55
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.82
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(1R,2S)-4,4,4-trichloro-1-cyclohexyl-2-methyl-3-oxobutyl]thiophene-2-sulfonamide with MolForge

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Related Compounds

N-cyclooctyl-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 20965302
N-piperidin-4-yl-2-(thiophen-2-ylsulfonylamino)propanamide
CID 119387925
N-(dicyclopropylmethyl)thiophene-2-sulfonamide
CID 31846779
N-[1-[3-(1-aminoethyl)piperidin-1-yl]-1-oxopropan-2-yl]thiophene-2-sulfonamide
CID 119594615
N-cycloheptyl-3-phenyl-2-(thiophen-2-ylsulfonylamino)propanamide
CID 22422631
4-[2-(thiophen-2-ylsulfonylamino)propanoylamino]cyclohexane-1-carboxylic acid
CID 119230364
N-(2-aminocycloheptyl)thiophene-2-sulfonamide
CID 63258931
N-[(1S,2S)-4,4,4-trichloro-1-(4-chlorophenyl)-2-ethyl-3-oxobutyl]thiophene-2-sulfonamide
CID 134839302
(2R)-N-[3-[cyclohexyl(methyl)amino]propyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 92712117
N-[2-(aminomethyl)cyclohexyl]-2-(thiophen-2-ylsulfonylamino)propanamide;hydrochloride
CID 119610735
N-propan-2-yl-4-(thiophen-2-ylsulfonylamino)piperidine-1-carboxamide
CID 110822400
N-(4-hydroxybutan-2-yl)thiophene-2-sulfonamide
CID 115477913

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-4,4,4-trichloro-1-cyclohexyl-2-methyl-3-oxobutyl]thiophene-2-sulfonamide?
The IUPAC name of N-[(1R,2S)-4,4,4-trichloro-1-cyclohexyl-2-methyl-3-oxobutyl]thiophene-2-sulfonamide (CID 102087003) is N-[(1R,2S)-4,4,4-trichloro-1-cyclohexyl-2-methyl-3-oxobutyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[(1R,2S)-4,4,4-trichloro-1-cyclohexyl-2-methyl-3-oxobutyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[(1R,2S)-4,4,4-trichloro-1-cyclohexyl-2-methyl-3-oxobutyl]thiophene-2-sulfonamide is C[C@H](C(=O)C(Cl)(Cl)Cl)[C@H](NS(=O)(=O)c1cccs1)C1CCCCC1.
What is the InChIKey of N-[(1R,2S)-4,4,4-trichloro-1-cyclohexyl-2-methyl-3-oxobutyl]thiophene-2-sulfonamide?
The InChIKey is CMEMCBGBQVBJNI-GWCFXTLKSA-N. The full InChI is InChI=1S/C15H20Cl3NO3S2/c1-10(14(20)15(16,17)18)13(11-6-3-2-4-7-11)19-24(21,22)12-8-5-9-23-12/h5,8-11,13,19H,2-4,6-7H2,1H3/t10-,13-/m0/s1.
What are the key properties of N-[(1R,2S)-4,4,4-trichloro-1-cyclohexyl-2-methyl-3-oxobutyl]thiophene-2-sulfonamide?
N-[(1R,2S)-4,4,4-trichloro-1-cyclohexyl-2-methyl-3-oxobutyl]thiophene-2-sulfonamide has a molecular weight of 432.82 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-4,4,4-trichloro-1-cyclohexyl-2-methyl-3-oxobutyl]thiophene-2-sulfonamide is sourced from PubChem (CID 102087003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).