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

C14H12Cl3NO3S — CID 1252396

IUPACN-[(1S)-2,2,2-trichloro-1-(4-hydroxyphenyl)ethyl]benzenesulfonamide
SMILESO=S(=O)(N[C@@H](c1ccc(O)cc1)C(Cl)(Cl)Cl)c1ccccc1
InChIInChI=1S/C14H12Cl3NO3S/c15-14(16,17)13(10-6-8-11(19)9-7-10)18-22(20,21)12-4-2-1-3-5-12/h1-9,13,18-19H/t13-/m0/s1
InChIKeyXVPBDMPXEQIRAU-ZDUSSCGKSA-N
MW380.68 g/mol
LogP3.78
Rot. Bonds4

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

N-[(1S)-2,2,2-trichloro-1-(4-hydroxyphenyl)ethyl]benzenesulfonamide (PubChem CID 1252396) has the molecular formula C14H12Cl3NO3S and a molecular weight of 380.68 g/mol. Its IUPAC name is N-[(1S)-2,2,2-trichloro-1-(4-hydroxyphenyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(1S)-2,2,2-trichloro-1-(4-hydroxyphenyl)ethyl]benzenesulfonamide
PubChem CID1252396
Molecular FormulaC14H12Cl3NO3S
Molecular Weight380.68 g/mol
Exact Mass378.96
IUPAC NameN-[(1S)-2,2,2-trichloro-1-(4-hydroxyphenyl)ethyl]benzenesulfonamide
SMILESO=S(=O)(N[C@@H](c1ccc(O)cc1)C(Cl)(Cl)Cl)c1ccccc1
InChIInChI=1S/C14H12Cl3NO3S/c15-14(16,17)13(10-6-8-11(19)9-7-10)18-22(20,21)12-4-2-1-3-5-12/h1-9,13,18-19H/t13-/m0/s1
InChIKeyXVPBDMPXEQIRAU-ZDUSSCGKSA-N
XLogP3.78
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.68
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-iodophenyl)ethyl]benzenesulfonamide
CID 1037783
N-[(1S)-2,2,2-trichloro-1-thiophen-2-ylethyl]benzenesulfonamide
CID 1116511
methyl 2-[4-[(1R)-1-(benzenesulfonamido)-2,2,2-trichloroethyl]-2-methylphenoxy]acetate
CID 1117502
N-(2,2-dimethyl-1-phenylbut-3-enyl)benzenesulfonamide
CID 15880370
2-hydroxy-5-[2,2,2-trichloro-1-[(4-chlorophenyl)sulfonylamino]ethyl]benzamide
CID 15526171
N-[(1S)-2,2,2-trichloro-1-(1H-indol-3-yl)ethyl]benzenesulfonamide
CID 1117505
N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-4-methylbenzenesulfonamide
CID 26599279
N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]benzenesulfonamide
CID 13293571
N-[2,2,2-trichloro-1-(2-methyl-1H-indol-3-yl)ethyl]benzenesulfonamide
CID 594210
(2R)-2-(benzenesulfonamido)-2-phenylacetic acid
CID 2062887
4-[1-(benzenesulfonyl)ethyl]phenol
CID 44605384

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2,2-trichloro-1-(4-hydroxyphenyl)ethyl]benzenesulfonamide?
The IUPAC name of N-[(1S)-2,2,2-trichloro-1-(4-hydroxyphenyl)ethyl]benzenesulfonamide (CID 1252396) is N-[(1S)-2,2,2-trichloro-1-(4-hydroxyphenyl)ethyl]benzenesulfonamide.
What is the SMILES notation for N-[(1S)-2,2,2-trichloro-1-(4-hydroxyphenyl)ethyl]benzenesulfonamide?
The canonical SMILES for N-[(1S)-2,2,2-trichloro-1-(4-hydroxyphenyl)ethyl]benzenesulfonamide is O=S(=O)(N[C@@H](c1ccc(O)cc1)C(Cl)(Cl)Cl)c1ccccc1.
What is the InChIKey of N-[(1S)-2,2,2-trichloro-1-(4-hydroxyphenyl)ethyl]benzenesulfonamide?
The InChIKey is XVPBDMPXEQIRAU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H12Cl3NO3S/c15-14(16,17)13(10-6-8-11(19)9-7-10)18-22(20,21)12-4-2-1-3-5-12/h1-9,13,18-19H/t13-/m0/s1.
What are the key properties of N-[(1S)-2,2,2-trichloro-1-(4-hydroxyphenyl)ethyl]benzenesulfonamide?
N-[(1S)-2,2,2-trichloro-1-(4-hydroxyphenyl)ethyl]benzenesulfonamide has a molecular weight of 380.68 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 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-hydroxyphenyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 1252396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).