[(3S)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone

C19H23NO6S — CID 99873509

IUPAC[(3S)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone
SMILESCOCCOc1ccc(C(=O)N2CC[C@H](S(=O)(=O)Cc3ccco3)C2)cc1
InChIInChI=1S/C19H23NO6S/c1-24-11-12-26-16-6-4-15(5-7-16)19(21)20-9-8-18(13-20)27(22,23)14-17-3-2-10-25-17/h2-7,10,18H,8-9,11-14H2,1H3/t18-/m0/s1
InChIKeyGMNLTRYMIUVDQV-SFHVURJKSA-N
MW393.46 g/mol
LogP2.13
Rot. Bonds8

About [(3S)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone

[(3S)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone (PubChem CID 99873509) has the molecular formula C19H23NO6S and a molecular weight of 393.46 g/mol. Its IUPAC name is [(3S)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone.

Molecular Properties

Compound Name[(3S)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone
PubChem CID99873509
Molecular FormulaC19H23NO6S
Molecular Weight393.46 g/mol
Exact Mass393.12
IUPAC Name[(3S)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone
SMILESCOCCOc1ccc(C(=O)N2CC[C@H](S(=O)(=O)Cc3ccco3)C2)cc1
InChIInChI=1S/C19H23NO6S/c1-24-11-12-26-16-6-4-15(5-7-16)19(21)20-9-8-18(13-20)27(22,23)14-17-3-2-10-25-17/h2-7,10,18H,8-9,11-14H2,1H3/t18-/m0/s1
InChIKeyGMNLTRYMIUVDQV-SFHVURJKSA-N
XLogP2.13
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 90590425
(4-tert-butylphenyl)-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]methanone
CID 90590625
[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-(4-methylphenyl)methanone
CID 90594657
4-[3-(furan-2-ylmethylsulfonyl)azetidine-1-carbonyl]benzonitrile
CID 90594430
2-[1-[4-(2-methoxyethoxy)benzoyl]piperidin-4-yl]sulfonyl-N-methylacetamide
CID 90592646
(2-bromo-5-methoxyphenyl)-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]methanone
CID 71808871
[(3S)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 99873527
1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-2-methylpropan-1-one
CID 90590612
[(1R)-cyclohex-3-en-1-yl]-[(3R)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]methanone
CID 99873496
3-(furan-2-ylmethylsulfonyl)-N-(4-methoxyphenyl)azetidine-1-carboxamide
CID 90594704
1-[4-(2-methoxyethoxy)benzoyl]piperidine-4-carboxylic acid
CID 54793764
[4-(2-methoxyethoxy)phenyl]-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone
CID 124891782

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone?
The IUPAC name of [(3S)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone (CID 99873509) is [(3S)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone.
What is the SMILES notation for [(3S)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone?
The canonical SMILES for [(3S)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone is COCCOc1ccc(C(=O)N2CC[C@H](S(=O)(=O)Cc3ccco3)C2)cc1.
What is the InChIKey of [(3S)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone?
The InChIKey is GMNLTRYMIUVDQV-SFHVURJKSA-N. The full InChI is InChI=1S/C19H23NO6S/c1-24-11-12-26-16-6-4-15(5-7-16)19(21)20-9-8-18(13-20)27(22,23)14-17-3-2-10-25-17/h2-7,10,18H,8-9,11-14H2,1H3/t18-/m0/s1.
What are the key properties of [(3S)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone?
[(3S)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone has a molecular weight of 393.46 g/mol, XLogP of 2.13, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone is sourced from PubChem (CID 99873509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).