N-[2,2,2-trichloro-1-(4-hydroxyphenyl)ethyl]thiophene-2-sulfonamide

C12H10Cl3NO3S2 — CID 12063626

IUPACN-[2,2,2-trichloro-1-(4-hydroxyphenyl)ethyl]thiophene-2-sulfonamide
SMILESO=S(=O)(NC(c1ccc(O)cc1)C(Cl)(Cl)Cl)c1cccs1
InChIInChI=1S/C12H10Cl3NO3S2/c13-12(14,15)11(8-3-5-9(17)6-4-8)16-21(18,19)10-2-1-7-20-10/h1-7,11,16-17H
InChIKeyBAFAUGTZKMBTLK-UHFFFAOYSA-N
MW386.71 g/mol
LogP3.84
Rot. Bonds4

About N-[2,2,2-trichloro-1-(4-hydroxyphenyl)ethyl]thiophene-2-sulfonamide

N-[2,2,2-trichloro-1-(4-hydroxyphenyl)ethyl]thiophene-2-sulfonamide (PubChem CID 12063626) has the molecular formula C12H10Cl3NO3S2 and a molecular weight of 386.71 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-(4-hydroxyphenyl)ethyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2,2,2-trichloro-1-(4-hydroxyphenyl)ethyl]thiophene-2-sulfonamide
PubChem CID12063626
Molecular FormulaC12H10Cl3NO3S2
Molecular Weight386.71 g/mol
Exact Mass384.92
IUPAC NameN-[2,2,2-trichloro-1-(4-hydroxyphenyl)ethyl]thiophene-2-sulfonamide
SMILESO=S(=O)(NC(c1ccc(O)cc1)C(Cl)(Cl)Cl)c1cccs1
InChIInChI=1S/C12H10Cl3NO3S2/c13-12(14,15)11(8-3-5-9(17)6-4-8)16-21(18,19)10-2-1-7-20-10/h1-7,11,16-17H
InChIKeyBAFAUGTZKMBTLK-UHFFFAOYSA-N
XLogP3.84
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.71
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trichloro-1-(4-hydroxyphenyl)ethyl]thiophene-2-sulfonamide?
The IUPAC name of N-[2,2,2-trichloro-1-(4-hydroxyphenyl)ethyl]thiophene-2-sulfonamide (CID 12063626) is N-[2,2,2-trichloro-1-(4-hydroxyphenyl)ethyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[2,2,2-trichloro-1-(4-hydroxyphenyl)ethyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[2,2,2-trichloro-1-(4-hydroxyphenyl)ethyl]thiophene-2-sulfonamide is O=S(=O)(NC(c1ccc(O)cc1)C(Cl)(Cl)Cl)c1cccs1.
What is the InChIKey of N-[2,2,2-trichloro-1-(4-hydroxyphenyl)ethyl]thiophene-2-sulfonamide?
The InChIKey is BAFAUGTZKMBTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl3NO3S2/c13-12(14,15)11(8-3-5-9(17)6-4-8)16-21(18,19)10-2-1-7-20-10/h1-7,11,16-17H.
What are the key properties of N-[2,2,2-trichloro-1-(4-hydroxyphenyl)ethyl]thiophene-2-sulfonamide?
N-[2,2,2-trichloro-1-(4-hydroxyphenyl)ethyl]thiophene-2-sulfonamide has a molecular weight of 386.71 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,2-trichloro-1-(4-hydroxyphenyl)ethyl]thiophene-2-sulfonamide is sourced from PubChem (CID 12063626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).