(3R,4Z)-3-methyl-1-(4-methylphenyl)sulfonyl-4-[(4-phenylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine

C31H36BNO4S — CID 139148435

IUPAC(3R,4Z)-3-methyl-1-(4-methylphenyl)sulfonyl-4-[(4-phenylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine
SMILESCc1ccc(S(=O)(=O)N2C/C(=C(/B3OC(C)(C)C(C)(C)O3)c3ccc(-c4ccccc4)cc3)[C@@H](C)C2)cc1
InChIInChI=1S/C31H36BNO4S/c1-22-12-18-27(19-13-22)38(34,35)33-20-23(2)28(21-33)29(32-36-30(3,4)31(5,6)37-32)26-16-14-25(15-17-26)24-10-8-7-9-11-24/h7-19,23H,20-21H2,1-6H3/b29-28-/t23-/m0/s1
InChIKeyRWAPOJBBAUFICE-BMJHRBPQSA-N
MW529.51 g/mol
LogP6.39
Rot. Bonds5

About (3R,4Z)-3-methyl-1-(4-methylphenyl)sulfonyl-4-[(4-phenylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine

(3R,4Z)-3-methyl-1-(4-methylphenyl)sulfonyl-4-[(4-phenylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine (PubChem CID 139148435) has the molecular formula C31H36BNO4S and a molecular weight of 529.51 g/mol. Its IUPAC name is (3R,4Z)-3-methyl-1-(4-methylphenyl)sulfonyl-4-[(4-phenylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine.

Molecular Properties

Compound Name(3R,4Z)-3-methyl-1-(4-methylphenyl)sulfonyl-4-[(4-phenylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine
PubChem CID139148435
Molecular FormulaC31H36BNO4S
Molecular Weight529.51 g/mol
Exact Mass529.25
IUPAC Name(3R,4Z)-3-methyl-1-(4-methylphenyl)sulfonyl-4-[(4-phenylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine
SMILESCc1ccc(S(=O)(=O)N2C/C(=C(/B3OC(C)(C)C(C)(C)O3)c3ccc(-c4ccccc4)cc3)[C@@H](C)C2)cc1
InChIInChI=1S/C31H36BNO4S/c1-22-12-18-27(19-13-22)38(34,35)33-20-23(2)28(21-33)29(32-36-30(3,4)31(5,6)37-32)26-16-14-25(15-17-26)24-10-8-7-9-11-24/h7-19,23H,20-21H2,1-6H3/b29-28-/t23-/m0/s1
InChIKeyRWAPOJBBAUFICE-BMJHRBPQSA-N
XLogP6.39
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.51
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[(4S)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-1,2-diphenylethanone
CID 155930859
2,6-dimethyl-4-(4-phenylphenyl)sulfonylmorpholine
CID 3274124
5-(benzenesulfonyl)-3-methyl-1-(4-methylphenyl)sulfonyl-4-[(E)-2-phenylethenyl]-3,6-dihydro-2H-pyridine
CID 102187809
5-(4-methylphenyl)sulfonyl-1,3-diphenyl-4,6-dihydrofuro[3,4-c]pyrrole
CID 132990624
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(4-phenylphenyl)methanone
CID 1147933
(2Z)-2-[4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-2-phenylacetonitrile
CID 177431926
(3R,5R)-3,5-dimethyl-1-(4-phenylphenyl)sulfonylpiperidine
CID 902590
(3Z)-3-benzylidene-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 177418020
N-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-4-phenylbenzamide
CID 167754266
(3Z)-3-ethylidene-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 102470768
(3Z)-3-(cyclopropylmethylidene)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 134847900
[(1S,5R,6S,7R)-7-benzoyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-phenylmethanone
CID 11167059

Frequently Asked Questions

What is the IUPAC name of (3R,4Z)-3-methyl-1-(4-methylphenyl)sulfonyl-4-[(4-phenylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine?
The IUPAC name of (3R,4Z)-3-methyl-1-(4-methylphenyl)sulfonyl-4-[(4-phenylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine (CID 139148435) is (3R,4Z)-3-methyl-1-(4-methylphenyl)sulfonyl-4-[(4-phenylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine.
What is the SMILES notation for (3R,4Z)-3-methyl-1-(4-methylphenyl)sulfonyl-4-[(4-phenylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine?
The canonical SMILES for (3R,4Z)-3-methyl-1-(4-methylphenyl)sulfonyl-4-[(4-phenylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine is Cc1ccc(S(=O)(=O)N2C/C(=C(/B3OC(C)(C)C(C)(C)O3)c3ccc(-c4ccccc4)cc3)[C@@H](C)C2)cc1.
What is the InChIKey of (3R,4Z)-3-methyl-1-(4-methylphenyl)sulfonyl-4-[(4-phenylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine?
The InChIKey is RWAPOJBBAUFICE-BMJHRBPQSA-N. The full InChI is InChI=1S/C31H36BNO4S/c1-22-12-18-27(19-13-22)38(34,35)33-20-23(2)28(21-33)29(32-36-30(3,4)31(5,6)37-32)26-16-14-25(15-17-26)24-10-8-7-9-11-24/h7-19,23H,20-21H2,1-6H3/b29-28-/t23-/m0/s1.
What are the key properties of (3R,4Z)-3-methyl-1-(4-methylphenyl)sulfonyl-4-[(4-phenylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine?
(3R,4Z)-3-methyl-1-(4-methylphenyl)sulfonyl-4-[(4-phenylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine has a molecular weight of 529.51 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4Z)-3-methyl-1-(4-methylphenyl)sulfonyl-4-[(4-phenylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine is sourced from PubChem (CID 139148435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).