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

C22H29N5O3S — CID 175974895

IUPAC[3-(4-cyclohexylsulfonylphenyl)azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CC(c2ccc(S(=O)(=O)C3CCCCC3)cc2)C1)N1CC[C@H](c2cn[nH]n2)C1
InChIInChI=1S/C22H29N5O3S/c28-22(26-11-10-17(13-26)21-12-23-25-24-21)27-14-18(15-27)16-6-8-20(9-7-16)31(29,30)19-4-2-1-3-5-19/h6-9,12,17-19H,1-5,10-11,13-15H2,(H,23,24,25)/t17-/m0/s1
InChIKeyRHZQRWGBJPSSOJ-KRWDZBQOSA-N
MW443.57 g/mol
LogP2.92
Rot. Bonds4

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

[3-(4-cyclohexylsulfonylphenyl)azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone (PubChem CID 175974895) has the molecular formula C22H29N5O3S and a molecular weight of 443.57 g/mol. Its IUPAC name is [3-(4-cyclohexylsulfonylphenyl)azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(4-cyclohexylsulfonylphenyl)azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
PubChem CID175974895
Molecular FormulaC22H29N5O3S
Molecular Weight443.57 g/mol
Exact Mass443.20
IUPAC Name[3-(4-cyclohexylsulfonylphenyl)azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CC(c2ccc(S(=O)(=O)C3CCCCC3)cc2)C1)N1CC[C@H](c2cn[nH]n2)C1
InChIInChI=1S/C22H29N5O3S/c28-22(26-11-10-17(13-26)21-12-23-25-24-21)27-14-18(15-27)16-6-8-20(9-7-16)31(29,30)19-4-2-1-3-5-19/h6-9,12,17-19H,1-5,10-11,13-15H2,(H,23,24,25)/t17-/m0/s1
InChIKeyRHZQRWGBJPSSOJ-KRWDZBQOSA-N
XLogP2.92
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 170636276
[3-[6-[(5-cyclopropyl-2-pyridinyl)-methylamino]-3-pyridinyl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 175975470
3-(4-cyclohexylsulfonylphenyl)azetidine
CID 162745912
[3-[5-(2-chlorophenoxy)pyrazin-2-yl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 175975053
4-cycloheptylsulfonylbenzoic acid
CID 82925823
(3R)-1-(4-cyclopentylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
CID 125134764
(4-cyclopentylsulfonylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119637060
[4-[(2-chloro-4-fluorophenoxy)methyl]piperidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 170636437
[4-(benzenesulfonyl)piperidin-1-yl]-cyclohexylmethanone
CID 90589378
(3,4-dihydroxypiperidin-1-yl)-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]methanone
CID 134374430
tert-butyl (3S)-3-(2H-triazol-4-yl)azepane-1-carboxylate
CID 155904354
[3-[4-(4-fluorophenoxy)phenyl]azetidin-1-yl]-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone
CID 175975479

Frequently Asked Questions

What is the IUPAC name of [3-(4-cyclohexylsulfonylphenyl)azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [3-(4-cyclohexylsulfonylphenyl)azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone (CID 175974895) is [3-(4-cyclohexylsulfonylphenyl)azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-(4-cyclohexylsulfonylphenyl)azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-(4-cyclohexylsulfonylphenyl)azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone is O=C(N1CC(c2ccc(S(=O)(=O)C3CCCCC3)cc2)C1)N1CC[C@H](c2cn[nH]n2)C1.
What is the InChIKey of [3-(4-cyclohexylsulfonylphenyl)azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
The InChIKey is RHZQRWGBJPSSOJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H29N5O3S/c28-22(26-11-10-17(13-26)21-12-23-25-24-21)27-14-18(15-27)16-6-8-20(9-7-16)31(29,30)19-4-2-1-3-5-19/h6-9,12,17-19H,1-5,10-11,13-15H2,(H,23,24,25)/t17-/m0/s1.
What are the key properties of [3-(4-cyclohexylsulfonylphenyl)azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
[3-(4-cyclohexylsulfonylphenyl)azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone has a molecular weight of 443.57 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-cyclohexylsulfonylphenyl)azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 175974895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).