N-[(3S,4R)-1-(2-methoxyethyl)-4-propan-2-ylpyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

C15H27N3O4S — CID 133130682

IUPACN-[(3S,4R)-1-(2-methoxyethyl)-4-propan-2-ylpyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCOCCN1C[C@@H](NS(=O)(=O)c2c(C)noc2C)[C@H](C(C)C)C1
InChIInChI=1S/C15H27N3O4S/c1-10(2)13-8-18(6-7-21-5)9-14(13)17-23(19,20)15-11(3)16-22-12(15)4/h10,13-14,17H,6-9H2,1-5H3/t13-,14+/m0/s1
InChIKeyFHBYSFXCVGKESJ-UONOGXRCSA-N
MW345.47 g/mol
LogP1.17
Rot. Bonds7

About N-[(3S,4R)-1-(2-methoxyethyl)-4-propan-2-ylpyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

N-[(3S,4R)-1-(2-methoxyethyl)-4-propan-2-ylpyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (PubChem CID 133130682) has the molecular formula C15H27N3O4S and a molecular weight of 345.47 g/mol. Its IUPAC name is N-[(3S,4R)-1-(2-methoxyethyl)-4-propan-2-ylpyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-(2-methoxyethyl)-4-propan-2-ylpyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
PubChem CID133130682
Molecular FormulaC15H27N3O4S
Molecular Weight345.47 g/mol
Exact Mass345.17
IUPAC NameN-[(3S,4R)-1-(2-methoxyethyl)-4-propan-2-ylpyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCOCCN1C[C@@H](NS(=O)(=O)c2c(C)noc2C)[C@H](C(C)C)C1
InChIInChI=1S/C15H27N3O4S/c1-10(2)13-8-18(6-7-21-5)9-14(13)17-23(19,20)15-11(3)16-22-12(15)4/h10,13-14,17H,6-9H2,1-5H3/t13-,14+/m0/s1
InChIKeyFHBYSFXCVGKESJ-UONOGXRCSA-N
XLogP1.17
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R*,4S*)-1-[(3,5-dimethylisoxazol-4-yl)sulfonyl]-4-propylpyrrolidin-3-amine
CID 72839592
N'-{(3S*,4R*)-1-[(3,5-dimethylisoxazol-4-yl)methyl]-4-isopropylpyrrolidin-3-yl}-N,N-dimethylsulfamide
CID 72936150
(1S,11R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-6-oxa-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110202178
3-[1-[(3,5-Dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-1,3-oxazolidin-2-one
CID 5011455
2-{1-[(3,5-Dimethyl-4-isoxazolyl)sulfonyl]-4-piperidinyl}-N-(2-methoxyethyl)acetamide
CID 53118702
2-{1-[(3,5-Dimethyl-4-isoxazolyl)sulfonyl]-4-piperidyl}-N-(3-morpholinopropyl)propanamide
CID 53118748
2-{1-[(3,5-Dimethyl-1,2-oxazol-4-YL)sulfonyl]piperidin-4-YL}-N-(2-methoxyethyl)propanamide
CID 53118755
2-{1-[(3,5-Dimethyl-1,2-oxazol-4-YL)sulfonyl]piperidin-4-YL}-N-(3-methoxypropyl)propanamide
CID 53118764
2-{1-[(3,5-Dimethyl-1,2-oxazol-4-YL)sulfonyl]piperidin-4-YL}-N-[3-(pyrrolidin-1-YL)propyl]propanamide
CID 53118773
2-{1-[(3,5-Dimethyl-1,2-oxazol-4-YL)sulfonyl]piperidin-4-YL}-N-[2-(pyrrolidin-1-YL)ethyl]propanamide
CID 53118775
N-{rel-(3R,4S)-1-[(3,5-dimethyl-4-isoxazolyl)methyl]-4-isopropyl-3-pyrrolidinyl}-1-butanesulfonamide hydrochloride
CID 72838871
1-[(3,5-Dimethyl-1,2-oxazol-4-YL)sulfonyl]-N-methyl-4-(1-methylpiperidin-4-YL)pyrrolidine-3-carboxamide
CID 91910126

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-(2-methoxyethyl)-4-propan-2-ylpyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The IUPAC name of N-[(3S,4R)-1-(2-methoxyethyl)-4-propan-2-ylpyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (CID 133130682) is N-[(3S,4R)-1-(2-methoxyethyl)-4-propan-2-ylpyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.
What is the SMILES notation for N-[(3S,4R)-1-(2-methoxyethyl)-4-propan-2-ylpyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The canonical SMILES for N-[(3S,4R)-1-(2-methoxyethyl)-4-propan-2-ylpyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is COCCN1C[C@@H](NS(=O)(=O)c2c(C)noc2C)[C@H](C(C)C)C1.
What is the InChIKey of N-[(3S,4R)-1-(2-methoxyethyl)-4-propan-2-ylpyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The InChIKey is FHBYSFXCVGKESJ-UONOGXRCSA-N. The full InChI is InChI=1S/C15H27N3O4S/c1-10(2)13-8-18(6-7-21-5)9-14(13)17-23(19,20)15-11(3)16-22-12(15)4/h10,13-14,17H,6-9H2,1-5H3/t13-,14+/m0/s1.
What are the key properties of N-[(3S,4R)-1-(2-methoxyethyl)-4-propan-2-ylpyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
N-[(3S,4R)-1-(2-methoxyethyl)-4-propan-2-ylpyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide has a molecular weight of 345.47 g/mol, XLogP of 1.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-(2-methoxyethyl)-4-propan-2-ylpyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 133130682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).