[(3S,4R)-1-(4-tert-butylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

C32H39N3O4S — CID 59666133

IUPAC[(3S,4R)-1-(4-tert-butylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)[C@@H]3CN(S(=O)(=O)c4ccc(C(C)(C)C)cc4)C[C@H]3c3ccccc3)CC2)cc1
InChIInChI=1S/C32H39N3O4S/c1-32(2,3)25-10-16-28(17-11-25)40(37,38)35-22-29(24-8-6-5-7-9-24)30(23-35)31(36)34-20-18-33(19-21-34)26-12-14-27(39-4)15-13-26/h5-17,29-30H,18-23H2,1-4H3/t29-,30+/m0/s1
InChIKeyXIPHCMUDAYEIMS-XZWHSSHBSA-N
MW561.75 g/mol
LogP4.75
Rot. Bonds6

About [(3S,4R)-1-(4-tert-butylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

[(3S,4R)-1-(4-tert-butylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 59666133) has the molecular formula C32H39N3O4S and a molecular weight of 561.75 g/mol. Its IUPAC name is [(3S,4R)-1-(4-tert-butylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3S,4R)-1-(4-tert-butylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID59666133
Molecular FormulaC32H39N3O4S
Molecular Weight561.75 g/mol
Exact Mass561.27
IUPAC Name[(3S,4R)-1-(4-tert-butylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)[C@@H]3CN(S(=O)(=O)c4ccc(C(C)(C)C)cc4)C[C@H]3c3ccccc3)CC2)cc1
InChIInChI=1S/C32H39N3O4S/c1-32(2,3)25-10-16-28(17-11-25)40(37,38)35-22-29(24-8-6-5-7-9-24)30(23-35)31(36)34-20-18-33(19-21-34)26-12-14-27(39-4)15-13-26/h5-17,29-30H,18-23H2,1-4H3/t29-,30+/m0/s1
InChIKeyXIPHCMUDAYEIMS-XZWHSSHBSA-N
XLogP4.75
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.75
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42826014
[4-(2-chlorophenyl)piperazin-1-yl]-[(3S,4R)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanone
CID 59666066
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S,4R)-1-(3-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanone
CID 59666153
[4-(4-methoxyphenyl)piperazin-1-yl]-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone
CID 41302540
2-[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 119179393
[4-(2,5-dimethoxyphenyl)piperazin-1-yl]-[(3S,4R)-4-phenyl-1-propan-2-ylsulfonylpyrrolidin-3-yl]methanone
CID 59666122
methyl 5-[(3S,4R)-3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-4-phenylpyrrolidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate
CID 59666160
(3R,4S)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine
CID 102182418
(3S,4R)-1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 90406705
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
CID 9496499
1-(4-methoxyphenyl)sulfonyl-4-phenyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 42680456
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-phenyl-1-(4-propylphenyl)sulfonylpyrrolidin-3-yl]methanone
CID 69401701

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-(4-tert-butylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [(3S,4R)-1-(4-tert-butylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (CID 59666133) is [(3S,4R)-1-(4-tert-butylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(3S,4R)-1-(4-tert-butylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [(3S,4R)-1-(4-tert-butylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is COc1ccc(N2CCN(C(=O)[C@@H]3CN(S(=O)(=O)c4ccc(C(C)(C)C)cc4)C[C@H]3c3ccccc3)CC2)cc1.
What is the InChIKey of [(3S,4R)-1-(4-tert-butylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is XIPHCMUDAYEIMS-XZWHSSHBSA-N. The full InChI is InChI=1S/C32H39N3O4S/c1-32(2,3)25-10-16-28(17-11-25)40(37,38)35-22-29(24-8-6-5-7-9-24)30(23-35)31(36)34-20-18-33(19-21-34)26-12-14-27(39-4)15-13-26/h5-17,29-30H,18-23H2,1-4H3/t29-,30+/m0/s1.
What are the key properties of [(3S,4R)-1-(4-tert-butylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
[(3S,4R)-1-(4-tert-butylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 561.75 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-1-(4-tert-butylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 59666133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).