4-chloro-N-[2,2,2-trichloro-1-(1H-pyrrol-2-yl)ethyl]benzenesulfonamide

C12H10Cl4N2O2S — CID 14362139

IUPAC4-chloro-N-[2,2,2-trichloro-1-(1H-pyrrol-2-yl)ethyl]benzenesulfonamide
SMILESO=S(=O)(NC(c1ccc[nH]1)C(Cl)(Cl)Cl)c1ccc(Cl)cc1
InChIInChI=1S/C12H10Cl4N2O2S/c13-8-3-5-9(6-4-8)21(19,20)18-11(12(14,15)16)10-2-1-7-17-10/h1-7,11,17-18H
InChIKeyVVIIACAJUYNBFE-UHFFFAOYSA-N
MW388.10 g/mol
LogP4.06
Rot. Bonds4

About 4-chloro-N-[2,2,2-trichloro-1-(1H-pyrrol-2-yl)ethyl]benzenesulfonamide

4-chloro-N-[2,2,2-trichloro-1-(1H-pyrrol-2-yl)ethyl]benzenesulfonamide (PubChem CID 14362139) has the molecular formula C12H10Cl4N2O2S and a molecular weight of 388.10 g/mol. Its IUPAC name is 4-chloro-N-[2,2,2-trichloro-1-(1H-pyrrol-2-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2,2,2-trichloro-1-(1H-pyrrol-2-yl)ethyl]benzenesulfonamide
PubChem CID14362139
Molecular FormulaC12H10Cl4N2O2S
Molecular Weight388.10 g/mol
Exact Mass385.92
IUPAC Name4-chloro-N-[2,2,2-trichloro-1-(1H-pyrrol-2-yl)ethyl]benzenesulfonamide
SMILESO=S(=O)(NC(c1ccc[nH]1)C(Cl)(Cl)Cl)c1ccc(Cl)cc1
InChIInChI=1S/C12H10Cl4N2O2S/c13-8-3-5-9(6-4-8)21(19,20)18-11(12(14,15)16)10-2-1-7-17-10/h1-7,11,17-18H
InChIKeyVVIIACAJUYNBFE-UHFFFAOYSA-N
XLogP4.06
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.10
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-N-cyclohexylpyridine-3-sulfonamide
CID 822454
2,5-dichloro-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 936709
4-chloro-N-pyridin-3-ylbenzenesulfonamide
CID 835318
1-(4-chloro-benzenesulfonyl)-2-ethyl-1H-pyrrole
CID 71562082
1H-Pyrrole, 1-((2-amino-4-chlorophenyl)sulfonyl)-
CID 464709
(E)-3-[1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-2-methylsulfonylprop-2-enenitrile
CID 44607952
3-chloro-4-fluoro-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 890109
N'-[(4-chlorophenyl)sulfonyl]pyridine-2-carboximidohydrazide
CID 9580410
1-[(4-Chlorophenyl)sulfonyl]-1H-pyrrole
CID 706366
3-chloro-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 852238
2,6-dichloro-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 891215
2-chloro-N-(2-(1-methyl-1H-pyrrol-2-yl)-2-(pyrrolidin-1-yl)ethyl)benzenesulfonamide
CID 44055707

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2,2,2-trichloro-1-(1H-pyrrol-2-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[2,2,2-trichloro-1-(1H-pyrrol-2-yl)ethyl]benzenesulfonamide (CID 14362139) is 4-chloro-N-[2,2,2-trichloro-1-(1H-pyrrol-2-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2,2,2-trichloro-1-(1H-pyrrol-2-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2,2,2-trichloro-1-(1H-pyrrol-2-yl)ethyl]benzenesulfonamide is O=S(=O)(NC(c1ccc[nH]1)C(Cl)(Cl)Cl)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[2,2,2-trichloro-1-(1H-pyrrol-2-yl)ethyl]benzenesulfonamide?
The InChIKey is VVIIACAJUYNBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl4N2O2S/c13-8-3-5-9(6-4-8)21(19,20)18-11(12(14,15)16)10-2-1-7-17-10/h1-7,11,17-18H.
What are the key properties of 4-chloro-N-[2,2,2-trichloro-1-(1H-pyrrol-2-yl)ethyl]benzenesulfonamide?
4-chloro-N-[2,2,2-trichloro-1-(1H-pyrrol-2-yl)ethyl]benzenesulfonamide has a molecular weight of 388.10 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2,2,2-trichloro-1-(1H-pyrrol-2-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 14362139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).