N-[(1S)-2,2,2-trichloro-1-(4-chlorophenyl)sulfonylethyl]octadecanamide

C26H41Cl4NO3S — CID 98129817

IUPACN-[(1S)-2,2,2-trichloro-1-(4-chlorophenyl)sulfonylethyl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(Cl)(Cl)Cl)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H41Cl4NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(32)31-25(26(28,29)30)35(33,34)23-20-18-22(27)19-21-23/h18-21,25H,2-17H2,1H3,(H,31,32)/t25-/m0/s1
InChIKeyMDTZOECWIUFTTP-VWLOTQADSA-N
MW589.50 g/mol
LogP9.19
Rot. Bonds19

About N-[(1S)-2,2,2-trichloro-1-(4-chlorophenyl)sulfonylethyl]octadecanamide

N-[(1S)-2,2,2-trichloro-1-(4-chlorophenyl)sulfonylethyl]octadecanamide (PubChem CID 98129817) has the molecular formula C26H41Cl4NO3S and a molecular weight of 589.50 g/mol. Its IUPAC name is N-[(1S)-2,2,2-trichloro-1-(4-chlorophenyl)sulfonylethyl]octadecanamide.

Molecular Properties

Compound NameN-[(1S)-2,2,2-trichloro-1-(4-chlorophenyl)sulfonylethyl]octadecanamide
PubChem CID98129817
Molecular FormulaC26H41Cl4NO3S
Molecular Weight589.50 g/mol
Exact Mass587.16
IUPAC NameN-[(1S)-2,2,2-trichloro-1-(4-chlorophenyl)sulfonylethyl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(Cl)(Cl)Cl)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H41Cl4NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(32)31-25(26(28,29)30)35(33,34)23-20-18-22(27)19-21-23/h18-21,25H,2-17H2,1H3,(H,31,32)/t25-/m0/s1
InChIKeyMDTZOECWIUFTTP-VWLOTQADSA-N
XLogP9.19
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.50
LogP ≤ 59.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]nonanamide
CID 5220374
N-[2,2,2-trichloro-1-(4-chloroanilino)ethyl]pentadecanamide
CID 3465119
N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]tetradecanamide
CID 4090269
N-(4-chlorophenyl)tridecanamide
CID 4195215
N-(2,2,2-trichloro-1-hydroxyethyl)octanamide
CID 2833337
N-(2,2,2-trichloro-1-hydroxyethyl)decanamide
CID 21176444
N-[(1R)-2-amino-1-(4-chlorophenyl)-2-oxoethyl]hexanamide
CID 95775930
N-[2,2,2-trichloro-1-(3-chloroanilino)ethyl]octanamide
CID 3145489
N-(2,2,2-trichloro-1-phenoxyethyl)octanamide
CID 3118267
N-[(1S)-2,2,2-trichloro-1-phenoxyethyl]heptanamide
CID 7038293
N-(1,3-dihydroxypropan-2-yl)tridecanamide
CID 87498301
N-pentan-3-yldocosanamide
CID 123339332

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2,2-trichloro-1-(4-chlorophenyl)sulfonylethyl]octadecanamide?
The IUPAC name of N-[(1S)-2,2,2-trichloro-1-(4-chlorophenyl)sulfonylethyl]octadecanamide (CID 98129817) is N-[(1S)-2,2,2-trichloro-1-(4-chlorophenyl)sulfonylethyl]octadecanamide.
What is the SMILES notation for N-[(1S)-2,2,2-trichloro-1-(4-chlorophenyl)sulfonylethyl]octadecanamide?
The canonical SMILES for N-[(1S)-2,2,2-trichloro-1-(4-chlorophenyl)sulfonylethyl]octadecanamide is CCCCCCCCCCCCCCCCCC(=O)N[C@H](C(Cl)(Cl)Cl)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[(1S)-2,2,2-trichloro-1-(4-chlorophenyl)sulfonylethyl]octadecanamide?
The InChIKey is MDTZOECWIUFTTP-VWLOTQADSA-N. The full InChI is InChI=1S/C26H41Cl4NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(32)31-25(26(28,29)30)35(33,34)23-20-18-22(27)19-21-23/h18-21,25H,2-17H2,1H3,(H,31,32)/t25-/m0/s1.
What are the key properties of N-[(1S)-2,2,2-trichloro-1-(4-chlorophenyl)sulfonylethyl]octadecanamide?
N-[(1S)-2,2,2-trichloro-1-(4-chlorophenyl)sulfonylethyl]octadecanamide has a molecular weight of 589.50 g/mol, XLogP of 9.19, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2,2,2-trichloro-1-(4-chlorophenyl)sulfonylethyl]octadecanamide is sourced from PubChem (CID 98129817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).