[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-[4-(3-methoxyphenyl)phenyl]methanone

C22H27NO4S — CID 97427242

IUPAC[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-[4-(3-methoxyphenyl)phenyl]methanone
SMILESCOc1cccc(-c2ccc(C(=O)N3CC[C@@H](S(=O)(=O)C(C)(C)C)C3)cc2)c1
InChIInChI=1S/C22H27NO4S/c1-22(2,3)28(25,26)20-12-13-23(15-20)21(24)17-10-8-16(9-11-17)18-6-5-7-19(14-18)27-4/h5-11,14,20H,12-13,15H2,1-4H3/t20-/m1/s1
InChIKeyHPTLZOMQEVLSTC-HXUWFJFHSA-N
MW401.53 g/mol
LogP3.79
Rot. Bonds4

About [(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-[4-(3-methoxyphenyl)phenyl]methanone

[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-[4-(3-methoxyphenyl)phenyl]methanone (PubChem CID 97427242) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is [(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-[4-(3-methoxyphenyl)phenyl]methanone.

Molecular Properties

Compound Name[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-[4-(3-methoxyphenyl)phenyl]methanone
PubChem CID97427242
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Name[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-[4-(3-methoxyphenyl)phenyl]methanone
SMILESCOc1cccc(-c2ccc(C(=O)N3CC[C@@H](S(=O)(=O)C(C)(C)C)C3)cc2)c1
InChIInChI=1S/C22H27NO4S/c1-22(2,3)28(25,26)20-12-13-23(15-20)21(24)17-10-8-16(9-11-17)18-6-5-7-19(14-18)27-4/h5-11,14,20H,12-13,15H2,1-4H3/t20-/m1/s1
InChIKeyHPTLZOMQEVLSTC-HXUWFJFHSA-N
XLogP3.79
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-naphthalen-2-ylmethanone
CID 97427288
[4-(3-methoxyphenyl)phenyl]-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]methanone
CID 72718885
[4-(3-methoxyphenyl)phenyl]-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]methanone
CID 90616349
[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-(4-propylphenyl)methanone
CID 97427224
methyl 2-[[1-[4-(3-methoxyphenyl)benzoyl]piperidine-4-carbonyl]amino]acetate
CID 134801658
N-[1-[4-(3-methoxyphenyl)benzoyl]piperidin-4-yl]benzamide
CID 134801898
1-[4-(3-methoxyphenyl)benzoyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 134803034
[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 90587040
[(2S)-4-(1H-indole-6-carbonyl)-2-methylpiperazin-1-yl]-[4-(3-methoxyphenyl)phenyl]methanone
CID 46880495
4-[1-[4-(3-methoxyphenyl)benzoyl]piperidin-4-yl]oxy-6-methylpyran-2-one
CID 90629010
1-(2-fluorophenyl)-3-[1-[4-(3-methoxyphenyl)benzoyl]piperidin-4-yl]urea
CID 134799087
[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]-[4-(3-methoxyphenyl)phenyl]methanone
CID 121189969

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-[4-(3-methoxyphenyl)phenyl]methanone?
The IUPAC name of [(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-[4-(3-methoxyphenyl)phenyl]methanone (CID 97427242) is [(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-[4-(3-methoxyphenyl)phenyl]methanone.
What is the SMILES notation for [(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-[4-(3-methoxyphenyl)phenyl]methanone?
The canonical SMILES for [(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-[4-(3-methoxyphenyl)phenyl]methanone is COc1cccc(-c2ccc(C(=O)N3CC[C@@H](S(=O)(=O)C(C)(C)C)C3)cc2)c1.
What is the InChIKey of [(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-[4-(3-methoxyphenyl)phenyl]methanone?
The InChIKey is HPTLZOMQEVLSTC-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H27NO4S/c1-22(2,3)28(25,26)20-12-13-23(15-20)21(24)17-10-8-16(9-11-17)18-6-5-7-19(14-18)27-4/h5-11,14,20H,12-13,15H2,1-4H3/t20-/m1/s1.
What are the key properties of [(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-[4-(3-methoxyphenyl)phenyl]methanone?
[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-[4-(3-methoxyphenyl)phenyl]methanone has a molecular weight of 401.53 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-[4-(3-methoxyphenyl)phenyl]methanone is sourced from PubChem (CID 97427242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).