4-[1-[2-(2-methylpyrazol-3-yl)ethyl]spiro[2.4]heptan-2-yl]benzenesulfonamide

C19H25N3O2S — CID 158075983

IUPAC4-[1-[2-(2-methylpyrazol-3-yl)ethyl]spiro[2.4]heptan-2-yl]benzenesulfonamide
SMILESCn1nccc1CCC1C(c2ccc(S(N)(=O)=O)cc2)C12CCCC2
InChIInChI=1S/C19H25N3O2S/c1-22-15(10-13-21-22)6-9-17-18(19(17)11-2-3-12-19)14-4-7-16(8-5-14)25(20,23)24/h4-5,7-8,10,13,17-18H,2-3,6,9,11-12H2,1H3,(H2,20,23,24)
InChIKeyLLOXPQHYTFTZFT-UHFFFAOYSA-N
MW359.50 g/mol
LogP2.97
Rot. Bonds5

About 4-[1-[2-(2-methylpyrazol-3-yl)ethyl]spiro[2.4]heptan-2-yl]benzenesulfonamide

4-[1-[2-(2-methylpyrazol-3-yl)ethyl]spiro[2.4]heptan-2-yl]benzenesulfonamide (PubChem CID 158075983) has the molecular formula C19H25N3O2S and a molecular weight of 359.50 g/mol. Its IUPAC name is 4-[1-[2-(2-methylpyrazol-3-yl)ethyl]spiro[2.4]heptan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[1-[2-(2-methylpyrazol-3-yl)ethyl]spiro[2.4]heptan-2-yl]benzenesulfonamide
PubChem CID158075983
Molecular FormulaC19H25N3O2S
Molecular Weight359.50 g/mol
Exact Mass359.17
IUPAC Name4-[1-[2-(2-methylpyrazol-3-yl)ethyl]spiro[2.4]heptan-2-yl]benzenesulfonamide
SMILESCn1nccc1CCC1C(c2ccc(S(N)(=O)=O)cc2)C12CCCC2
InChIInChI=1S/C19H25N3O2S/c1-22-15(10-13-21-22)6-9-17-18(19(17)11-2-3-12-19)14-4-7-16(8-5-14)25(20,23)24/h4-5,7-8,10,13,17-18H,2-3,6,9,11-12H2,1H3,(H2,20,23,24)
InChIKeyLLOXPQHYTFTZFT-UHFFFAOYSA-N
XLogP2.97
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-[(E)-but-1-enyl]spiro[2.4]heptan-2-yl]benzenesulfonamide
CID 129180890
1-amino-N-[(2-methylpyrazol-3-yl)methyl]cyclopentane-1-carboxamide
CID 63302989
6-[2-(2-methylpyrazol-3-yl)ethyl]piperidine-3-sulfonamide
CID 106777661
1-[2-(2-methylpyrazol-3-yl)ethyl]cyclopentane-1-carboxylic acid
CID 103005051
3-amino-5-[2-(2-methylpyrazol-3-yl)ethylamino]benzenesulfonamide
CID 103004382
4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)spiro[2.4]heptan-1-yl]benzenesulfonamide
CID 130448721
4-[2-(2-methylpyrazol-3-yl)ethyl]thiolan-3-amine
CID 103004598
2,2-dimethyl-1-[2-(2-methylpyrazol-3-yl)ethyl]cyclohexan-1-ol
CID 103006430
4-[(1R,3R)-2,2-dimethyl-3-[2-[2-(trifluoromethyl)-4-pyridinyl]ethyl]cyclopropyl]benzenesulfonamide
CID 147115397
5-amino-2-[2-(2-methylpyrazol-3-yl)ethylamino]benzenesulfonamide
CID 103004471
2-methyl-1-[2-(2-methylpyrazol-3-yl)ethyl]cyclohexan-1-ol
CID 103005724
5-[2-(2-cyclopropylpyrrolidin-2-yl)ethyl]-1-methylpyrazole
CID 103010977

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(2-methylpyrazol-3-yl)ethyl]spiro[2.4]heptan-2-yl]benzenesulfonamide?
The IUPAC name of 4-[1-[2-(2-methylpyrazol-3-yl)ethyl]spiro[2.4]heptan-2-yl]benzenesulfonamide (CID 158075983) is 4-[1-[2-(2-methylpyrazol-3-yl)ethyl]spiro[2.4]heptan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[1-[2-(2-methylpyrazol-3-yl)ethyl]spiro[2.4]heptan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[1-[2-(2-methylpyrazol-3-yl)ethyl]spiro[2.4]heptan-2-yl]benzenesulfonamide is Cn1nccc1CCC1C(c2ccc(S(N)(=O)=O)cc2)C12CCCC2.
What is the InChIKey of 4-[1-[2-(2-methylpyrazol-3-yl)ethyl]spiro[2.4]heptan-2-yl]benzenesulfonamide?
The InChIKey is LLOXPQHYTFTZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2S/c1-22-15(10-13-21-22)6-9-17-18(19(17)11-2-3-12-19)14-4-7-16(8-5-14)25(20,23)24/h4-5,7-8,10,13,17-18H,2-3,6,9,11-12H2,1H3,(H2,20,23,24).
What are the key properties of 4-[1-[2-(2-methylpyrazol-3-yl)ethyl]spiro[2.4]heptan-2-yl]benzenesulfonamide?
4-[1-[2-(2-methylpyrazol-3-yl)ethyl]spiro[2.4]heptan-2-yl]benzenesulfonamide has a molecular weight of 359.50 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(2-methylpyrazol-3-yl)ethyl]spiro[2.4]heptan-2-yl]benzenesulfonamide is sourced from PubChem (CID 158075983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).