[4-(benzenesulfonyl)piperidin-1-yl]-[4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]methanone

C23H28N2O4S — CID 124761344

IUPAC[4-(benzenesulfonyl)piperidin-1-yl]-[4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]methanone
SMILESCO[C@H]1CCN(c2ccc(C(=O)N3CCC(S(=O)(=O)c4ccccc4)CC3)cc2)C1
InChIInChI=1S/C23H28N2O4S/c1-29-20-11-14-25(17-20)19-9-7-18(8-10-19)23(26)24-15-12-22(13-16-24)30(27,28)21-5-3-2-4-6-21/h2-10,20,22H,11-17H2,1H3/t20-/m0/s1
InChIKeyYHSNRHSEURHWGO-FQEVSTJZSA-N
MW428.55 g/mol
LogP2.99
Rot. Bonds5

About [4-(benzenesulfonyl)piperidin-1-yl]-[4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]methanone

[4-(benzenesulfonyl)piperidin-1-yl]-[4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]methanone (PubChem CID 124761344) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is [4-(benzenesulfonyl)piperidin-1-yl]-[4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]methanone.

Molecular Properties

Compound Name[4-(benzenesulfonyl)piperidin-1-yl]-[4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]methanone
PubChem CID124761344
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Name[4-(benzenesulfonyl)piperidin-1-yl]-[4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]methanone
SMILESCO[C@H]1CCN(c2ccc(C(=O)N3CCC(S(=O)(=O)c4ccccc4)CC3)cc2)C1
InChIInChI=1S/C23H28N2O4S/c1-29-20-11-14-25(17-20)19-9-7-18(8-10-19)23(26)24-15-12-22(13-16-24)30(27,28)21-5-3-2-4-6-21/h2-10,20,22H,11-17H2,1H3/t20-/m0/s1
InChIKeyYHSNRHSEURHWGO-FQEVSTJZSA-N
XLogP2.99
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(benzenesulfonyl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 90589122
N-[4-(3-methoxypyrrolidin-1-yl)phenyl]benzamide
CID 71809538
[3-(benzenesulfonyl)pyrrolidin-1-yl]-[4-(4-methylphenyl)phenyl]methanone
CID 90586593
[4-[3-(benzenesulfonyl)pyrrolidine-1-carbonyl]phenyl] acetate
CID 90586799
[3-(benzenesulfonyl)pyrrolidin-1-yl]-(4-bromophenyl)methanone
CID 90584897
[4-(benzenesulfonyl)piperidin-1-yl]-(4-thiophen-3-ylphenyl)methanone
CID 71808743
3-acetyl-N-[4-(3-methoxypyrrolidin-1-yl)phenyl]benzenesulfonamide
CID 90595569
[4-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 99874418
(4-chlorophenyl)-[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]methanone
CID 67168197
(4-fluorophenyl)-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone
CID 90589559
(1-benzoylpiperidin-4-yl) methanesulfonate
CID 15615416
[4-(benzenesulfonyl)piperidin-1-yl]-(3,4,5-triethoxyphenyl)methanone
CID 90589363

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)piperidin-1-yl]-[4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]methanone?
The IUPAC name of [4-(benzenesulfonyl)piperidin-1-yl]-[4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]methanone (CID 124761344) is [4-(benzenesulfonyl)piperidin-1-yl]-[4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]methanone.
What is the SMILES notation for [4-(benzenesulfonyl)piperidin-1-yl]-[4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]methanone?
The canonical SMILES for [4-(benzenesulfonyl)piperidin-1-yl]-[4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]methanone is CO[C@H]1CCN(c2ccc(C(=O)N3CCC(S(=O)(=O)c4ccccc4)CC3)cc2)C1.
What is the InChIKey of [4-(benzenesulfonyl)piperidin-1-yl]-[4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]methanone?
The InChIKey is YHSNRHSEURHWGO-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-29-20-11-14-25(17-20)19-9-7-18(8-10-19)23(26)24-15-12-22(13-16-24)30(27,28)21-5-3-2-4-6-21/h2-10,20,22H,11-17H2,1H3/t20-/m0/s1.
What are the key properties of [4-(benzenesulfonyl)piperidin-1-yl]-[4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]methanone?
[4-(benzenesulfonyl)piperidin-1-yl]-[4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]methanone has a molecular weight of 428.55 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)piperidin-1-yl]-[4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]methanone is sourced from PubChem (CID 124761344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).