[3-(4-tert-butylsulfonyl-2-chlorophenyl)azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone

C20H26ClN5O3S — CID 175974827

IUPAC[3-(4-tert-butylsulfonyl-2-chlorophenyl)azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
SMILESCC(C)(C)S(=O)(=O)c1ccc(C2CN(C(=O)N3CC[C@H](c4cn[nH]n4)C3)C2)c(Cl)c1
InChIInChI=1S/C20H26ClN5O3S/c1-20(2,3)30(28,29)15-4-5-16(17(21)8-15)14-11-26(12-14)19(27)25-7-6-13(10-25)18-9-22-24-23-18/h4-5,8-9,13-14H,6-7,10-12H2,1-3H3,(H,22,23,24)/t13-/m0/s1
InChIKeyFWQPHYNISVRPQO-ZDUSSCGKSA-N
MW451.98 g/mol
LogP3.04
Rot. Bonds3

About [3-(4-tert-butylsulfonyl-2-chlorophenyl)azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone

[3-(4-tert-butylsulfonyl-2-chlorophenyl)azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone (PubChem CID 175974827) has the molecular formula C20H26ClN5O3S and a molecular weight of 451.98 g/mol. Its IUPAC name is [3-(4-tert-butylsulfonyl-2-chlorophenyl)azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(4-tert-butylsulfonyl-2-chlorophenyl)azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
PubChem CID175974827
Molecular FormulaC20H26ClN5O3S
Molecular Weight451.98 g/mol
Exact Mass451.14
IUPAC Name[3-(4-tert-butylsulfonyl-2-chlorophenyl)azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
SMILESCC(C)(C)S(=O)(=O)c1ccc(C2CN(C(=O)N3CC[C@H](c4cn[nH]n4)C3)C2)c(Cl)c1
InChIInChI=1S/C20H26ClN5O3S/c1-20(2,3)30(28,29)15-4-5-16(17(21)8-15)14-11-26(12-14)19(27)25-7-6-13(10-25)18-9-22-24-23-18/h4-5,8-9,13-14H,6-7,10-12H2,1-3H3,(H,22,23,24)/t13-/m0/s1
InChIKeyFWQPHYNISVRPQO-ZDUSSCGKSA-N
XLogP3.04
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.98
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(4-tert-butylsulfonyl-2-chlorophenyl)azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [3-(4-tert-butylsulfonyl-2-chlorophenyl)azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone (CID 175974827) is [3-(4-tert-butylsulfonyl-2-chlorophenyl)azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-(4-tert-butylsulfonyl-2-chlorophenyl)azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-(4-tert-butylsulfonyl-2-chlorophenyl)azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone is CC(C)(C)S(=O)(=O)c1ccc(C2CN(C(=O)N3CC[C@H](c4cn[nH]n4)C3)C2)c(Cl)c1.
What is the InChIKey of [3-(4-tert-butylsulfonyl-2-chlorophenyl)azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
The InChIKey is FWQPHYNISVRPQO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H26ClN5O3S/c1-20(2,3)30(28,29)15-4-5-16(17(21)8-15)14-11-26(12-14)19(27)25-7-6-13(10-25)18-9-22-24-23-18/h4-5,8-9,13-14H,6-7,10-12H2,1-3H3,(H,22,23,24)/t13-/m0/s1.
What are the key properties of [3-(4-tert-butylsulfonyl-2-chlorophenyl)azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
[3-(4-tert-butylsulfonyl-2-chlorophenyl)azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone has a molecular weight of 451.98 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-tert-butylsulfonyl-2-chlorophenyl)azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 175974827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).