4-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]sulfonyl-1,3,5-trimethylpyrazole

C14H25N3O4S2 — CID 97417163

IUPAC4-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]sulfonyl-1,3,5-trimethylpyrazole
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CC[C@H](S(=O)(=O)C(C)(C)C)C1
InChIInChI=1S/C14H25N3O4S2/c1-10-13(11(2)16(6)15-10)23(20,21)17-8-7-12(9-17)22(18,19)14(3,4)5/h12H,7-9H2,1-6H3/t12-/m0/s1
InChIKeyRGWJRZLCAQNCRB-LBPRGKRZSA-N
MW363.51 g/mol
LogP1.01
Rot. Bonds3

About 4-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]sulfonyl-1,3,5-trimethylpyrazole

4-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]sulfonyl-1,3,5-trimethylpyrazole (PubChem CID 97417163) has the molecular formula C14H25N3O4S2 and a molecular weight of 363.51 g/mol. Its IUPAC name is 4-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]sulfonyl-1,3,5-trimethylpyrazole.

Molecular Properties

Compound Name4-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]sulfonyl-1,3,5-trimethylpyrazole
PubChem CID97417163
Molecular FormulaC14H25N3O4S2
Molecular Weight363.51 g/mol
Exact Mass363.13
IUPAC Name4-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]sulfonyl-1,3,5-trimethylpyrazole
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CC[C@H](S(=O)(=O)C(C)(C)C)C1
InChIInChI=1S/C14H25N3O4S2/c1-10-13(11(2)16(6)15-10)23(20,21)17-8-7-12(9-17)22(18,19)14(3,4)5/h12H,7-9H2,1-6H3/t12-/m0/s1
InChIKeyRGWJRZLCAQNCRB-LBPRGKRZSA-N
XLogP1.01
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]sulfonyl-1,3,5-trimethylpyrazole?
The IUPAC name of 4-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]sulfonyl-1,3,5-trimethylpyrazole (CID 97417163) is 4-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]sulfonyl-1,3,5-trimethylpyrazole.
What is the SMILES notation for 4-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]sulfonyl-1,3,5-trimethylpyrazole?
The canonical SMILES for 4-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]sulfonyl-1,3,5-trimethylpyrazole is Cc1nn(C)c(C)c1S(=O)(=O)N1CC[C@H](S(=O)(=O)C(C)(C)C)C1.
What is the InChIKey of 4-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]sulfonyl-1,3,5-trimethylpyrazole?
The InChIKey is RGWJRZLCAQNCRB-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H25N3O4S2/c1-10-13(11(2)16(6)15-10)23(20,21)17-8-7-12(9-17)22(18,19)14(3,4)5/h12H,7-9H2,1-6H3/t12-/m0/s1.
What are the key properties of 4-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]sulfonyl-1,3,5-trimethylpyrazole?
4-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]sulfonyl-1,3,5-trimethylpyrazole has a molecular weight of 363.51 g/mol, XLogP of 1.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]sulfonyl-1,3,5-trimethylpyrazole is sourced from PubChem (CID 97417163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).