[3-[2-chloro-4-(2-methylpropylsulfonyl)phenyl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone

C20H26ClN5O3S — CID 175974831

IUPAC[3-[2-chloro-4-(2-methylpropylsulfonyl)phenyl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
SMILESCC(C)CS(=O)(=O)c1ccc(C2CN(C(=O)N3CC[C@H](c4cn[nH]n4)C3)C2)c(Cl)c1
InChIInChI=1S/C20H26ClN5O3S/c1-13(2)12-30(28,29)16-3-4-17(18(21)7-16)15-10-26(11-15)20(27)25-6-5-14(9-25)19-8-22-24-23-19/h3-4,7-8,13-15H,5-6,9-12H2,1-2H3,(H,22,23,24)/t14-/m0/s1
InChIKeyDFVKLKGLJDDBFW-AWEZNQCLSA-N
MW451.98 g/mol
LogP2.90
Rot. Bonds5

About [3-[2-chloro-4-(2-methylpropylsulfonyl)phenyl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone

[3-[2-chloro-4-(2-methylpropylsulfonyl)phenyl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone (PubChem CID 175974831) has the molecular formula C20H26ClN5O3S and a molecular weight of 451.98 g/mol. Its IUPAC name is [3-[2-chloro-4-(2-methylpropylsulfonyl)phenyl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-[2-chloro-4-(2-methylpropylsulfonyl)phenyl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
PubChem CID175974831
Molecular FormulaC20H26ClN5O3S
Molecular Weight451.98 g/mol
Exact Mass451.14
IUPAC Name[3-[2-chloro-4-(2-methylpropylsulfonyl)phenyl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
SMILESCC(C)CS(=O)(=O)c1ccc(C2CN(C(=O)N3CC[C@H](c4cn[nH]n4)C3)C2)c(Cl)c1
InChIInChI=1S/C20H26ClN5O3S/c1-13(2)12-30(28,29)16-3-4-17(18(21)7-16)15-10-26(11-15)20(27)25-6-5-14(9-25)19-8-22-24-23-19/h3-4,7-8,13-15H,5-6,9-12H2,1-2H3,(H,22,23,24)/t14-/m0/s1
InChIKeyDFVKLKGLJDDBFW-AWEZNQCLSA-N
XLogP2.90
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.98
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[2-chloro-4-(2-methylpropylsulfonyl)phenyl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [3-[2-chloro-4-(2-methylpropylsulfonyl)phenyl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone (CID 175974831) is [3-[2-chloro-4-(2-methylpropylsulfonyl)phenyl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-[2-chloro-4-(2-methylpropylsulfonyl)phenyl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-[2-chloro-4-(2-methylpropylsulfonyl)phenyl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone is CC(C)CS(=O)(=O)c1ccc(C2CN(C(=O)N3CC[C@H](c4cn[nH]n4)C3)C2)c(Cl)c1.
What is the InChIKey of [3-[2-chloro-4-(2-methylpropylsulfonyl)phenyl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
The InChIKey is DFVKLKGLJDDBFW-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H26ClN5O3S/c1-13(2)12-30(28,29)16-3-4-17(18(21)7-16)15-10-26(11-15)20(27)25-6-5-14(9-25)19-8-22-24-23-19/h3-4,7-8,13-15H,5-6,9-12H2,1-2H3,(H,22,23,24)/t14-/m0/s1.
What are the key properties of [3-[2-chloro-4-(2-methylpropylsulfonyl)phenyl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
[3-[2-chloro-4-(2-methylpropylsulfonyl)phenyl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone has a molecular weight of 451.98 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-chloro-4-(2-methylpropylsulfonyl)phenyl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 175974831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).