N-[(1S)-2,2,2-trichloro-1-(4-iodophenyl)ethyl]benzenesulfonamide

C14H11Cl3INO2S — CID 1037783

IUPACN-[(1S)-2,2,2-trichloro-1-(4-iodophenyl)ethyl]benzenesulfonamide
SMILESO=S(=O)(N[C@@H](c1ccc(I)cc1)C(Cl)(Cl)Cl)c1ccccc1
InChIInChI=1S/C14H11Cl3INO2S/c15-14(16,17)13(10-6-8-11(18)9-7-10)19-22(20,21)12-4-2-1-3-5-12/h1-9,13,19H/t13-/m0/s1
InChIKeyONULXHJEMLLRKJ-ZDUSSCGKSA-N
MW490.58 g/mol
LogP4.68
Rot. Bonds4

About N-[(1S)-2,2,2-trichloro-1-(4-iodophenyl)ethyl]benzenesulfonamide

N-[(1S)-2,2,2-trichloro-1-(4-iodophenyl)ethyl]benzenesulfonamide (PubChem CID 1037783) has the molecular formula C14H11Cl3INO2S and a molecular weight of 490.58 g/mol. Its IUPAC name is N-[(1S)-2,2,2-trichloro-1-(4-iodophenyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(1S)-2,2,2-trichloro-1-(4-iodophenyl)ethyl]benzenesulfonamide
PubChem CID1037783
Molecular FormulaC14H11Cl3INO2S
Molecular Weight490.58 g/mol
Exact Mass488.86
IUPAC NameN-[(1S)-2,2,2-trichloro-1-(4-iodophenyl)ethyl]benzenesulfonamide
SMILESO=S(=O)(N[C@@H](c1ccc(I)cc1)C(Cl)(Cl)Cl)c1ccccc1
InChIInChI=1S/C14H11Cl3INO2S/c15-14(16,17)13(10-6-8-11(18)9-7-10)19-22(20,21)12-4-2-1-3-5-12/h1-9,13,19H/t13-/m0/s1
InChIKeyONULXHJEMLLRKJ-ZDUSSCGKSA-N
XLogP4.68
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2,2,2-trichloro-1-phenylethyl)benzenesulfonamide
CID 11760285
N-[(1S)-2,2,2-trichloro-1-(4-hydroxyphenyl)ethyl]benzenesulfonamide
CID 1252396
N-[(1S)-2,2,2-trichloro-1-thiophen-2-ylethyl]benzenesulfonamide
CID 1116511
methyl 2-[(4-iodophenyl)sulfonylamino]-2-phenylacetate
CID 3676370
N-(2,2-dimethyl-1-phenylbut-3-enyl)benzenesulfonamide
CID 15880370
N-[(1S)-2,2,2-trichloro-1-(1H-indol-3-yl)ethyl]benzenesulfonamide
CID 1117505
methyl 2-[4-[(1R)-1-(benzenesulfonamido)-2,2,2-trichloroethyl]-2-methylphenoxy]acetate
CID 1117502
2-(benzenesulfonamido)-N-(4-iodophenyl)propanamide
CID 2955850
N-[2,2,2-trichloro-1-(2-methyl-1H-indol-3-yl)ethyl]benzenesulfonamide
CID 594210
N-[(1S,2R)-2-(benzhydrylamino)-2-cyano-1,2-diphenylethyl]benzenesulfonamide
CID 134972774
N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-4-methylbenzenesulfonamide
CID 26599279
N-[1-(4-iodophenyl)ethyl]-4-methylbenzenesulfonamide
CID 135004649

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2,2-trichloro-1-(4-iodophenyl)ethyl]benzenesulfonamide?
The IUPAC name of N-[(1S)-2,2,2-trichloro-1-(4-iodophenyl)ethyl]benzenesulfonamide (CID 1037783) is N-[(1S)-2,2,2-trichloro-1-(4-iodophenyl)ethyl]benzenesulfonamide.
What is the SMILES notation for N-[(1S)-2,2,2-trichloro-1-(4-iodophenyl)ethyl]benzenesulfonamide?
The canonical SMILES for N-[(1S)-2,2,2-trichloro-1-(4-iodophenyl)ethyl]benzenesulfonamide is O=S(=O)(N[C@@H](c1ccc(I)cc1)C(Cl)(Cl)Cl)c1ccccc1.
What is the InChIKey of N-[(1S)-2,2,2-trichloro-1-(4-iodophenyl)ethyl]benzenesulfonamide?
The InChIKey is ONULXHJEMLLRKJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H11Cl3INO2S/c15-14(16,17)13(10-6-8-11(18)9-7-10)19-22(20,21)12-4-2-1-3-5-12/h1-9,13,19H/t13-/m0/s1.
What are the key properties of N-[(1S)-2,2,2-trichloro-1-(4-iodophenyl)ethyl]benzenesulfonamide?
N-[(1S)-2,2,2-trichloro-1-(4-iodophenyl)ethyl]benzenesulfonamide has a molecular weight of 490.58 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2,2,2-trichloro-1-(4-iodophenyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 1037783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).