N-(2-chloro-2-phenylethyl)-1,3,5-trimethylpyrazole-4-sulfonamide

C14H18ClN3O2S — CID 65033281

IUPACN-(2-chloro-2-phenylethyl)-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)NCC(Cl)c1ccccc1
InChIInChI=1S/C14H18ClN3O2S/c1-10-14(11(2)18(3)17-10)21(19,20)16-9-13(15)12-7-5-4-6-8-12/h4-8,13,16H,9H2,1-3H3
InChIKeyOBLHJWKMNZMUQX-UHFFFAOYSA-N
MW327.84 g/mol
LogP2.30
Rot. Bonds5

About N-(2-chloro-2-phenylethyl)-1,3,5-trimethylpyrazole-4-sulfonamide

N-(2-chloro-2-phenylethyl)-1,3,5-trimethylpyrazole-4-sulfonamide (PubChem CID 65033281) has the molecular formula C14H18ClN3O2S and a molecular weight of 327.84 g/mol. Its IUPAC name is N-(2-chloro-2-phenylethyl)-1,3,5-trimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-(2-chloro-2-phenylethyl)-1,3,5-trimethylpyrazole-4-sulfonamide
PubChem CID65033281
Molecular FormulaC14H18ClN3O2S
Molecular Weight327.84 g/mol
Exact Mass327.08
IUPAC NameN-(2-chloro-2-phenylethyl)-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)NCC(Cl)c1ccccc1
InChIInChI=1S/C14H18ClN3O2S/c1-10-14(11(2)18(3)17-10)21(19,20)16-9-13(15)12-7-5-4-6-8-12/h4-8,13,16H,9H2,1-3H3
InChIKeyOBLHJWKMNZMUQX-UHFFFAOYSA-N
XLogP2.30
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.84
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyanopropyl)-1,3,5-trimethylpyrazole-4-sulfonamide
CID 62653855
N-[(2R)-2-hydroxy-2-phenylpropyl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 97065266
N-(2-ethylbutyl)-1,3,5-trimethylpyrazole-4-sulfonamide
CID 115613419
N-(2-chloro-2-phenylethyl)-1,2-dimethylimidazole-4-sulfonamide
CID 65033120
N-(3-amino-2-methylpropyl)-1,3,5-trimethylpyrazole-4-sulfonamide
CID 62666487
N-(4-bromo-2-methylbutyl)-1,3,5-trimethylpyrazole-4-sulfonamide
CID 113271242
1,3,5-trimethyl-N-[2-(methylamino)ethyl]pyrazole-4-sulfonamide
CID 62658927
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 90613554
1,3,5-trimethyl-N-prop-2-ynylpyrazole-4-sulfonamide
CID 55028509
1,3,5-trimethyl-N-(3-propan-2-yloxypropyl)pyrazole-4-sulfonamide
CID 19684327
N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 122188535
N'-hydroxy-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanimidamide
CID 76953266

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-2-phenylethyl)-1,3,5-trimethylpyrazole-4-sulfonamide?
The IUPAC name of N-(2-chloro-2-phenylethyl)-1,3,5-trimethylpyrazole-4-sulfonamide (CID 65033281) is N-(2-chloro-2-phenylethyl)-1,3,5-trimethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-(2-chloro-2-phenylethyl)-1,3,5-trimethylpyrazole-4-sulfonamide?
The canonical SMILES for N-(2-chloro-2-phenylethyl)-1,3,5-trimethylpyrazole-4-sulfonamide is Cc1nn(C)c(C)c1S(=O)(=O)NCC(Cl)c1ccccc1.
What is the InChIKey of N-(2-chloro-2-phenylethyl)-1,3,5-trimethylpyrazole-4-sulfonamide?
The InChIKey is OBLHJWKMNZMUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2S/c1-10-14(11(2)18(3)17-10)21(19,20)16-9-13(15)12-7-5-4-6-8-12/h4-8,13,16H,9H2,1-3H3.
What are the key properties of N-(2-chloro-2-phenylethyl)-1,3,5-trimethylpyrazole-4-sulfonamide?
N-(2-chloro-2-phenylethyl)-1,3,5-trimethylpyrazole-4-sulfonamide has a molecular weight of 327.84 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-2-phenylethyl)-1,3,5-trimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 65033281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).