N-[(3R,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]butane-1-sulfonamide

C17H31N3O3S — CID 72838871

IUPACN-[(3R,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)N[C@H]1CN(Cc2c(C)noc2C)C[C@@H]1C(C)C
InChIInChI=1S/C17H31N3O3S/c1-6-7-8-24(21,22)19-17-11-20(9-15(17)12(2)3)10-16-13(4)18-23-14(16)5/h12,15,17,19H,6-11H2,1-5H3/t15-,17+/m1/s1
InChIKeyCKSLSDDAXDUGTC-WBVHZDCISA-N
MW357.52 g/mol
LogP2.47
Rot. Bonds8

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

N-[(3R,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]butane-1-sulfonamide (PubChem CID 72838871) has the molecular formula C17H31N3O3S and a molecular weight of 357.52 g/mol. Its IUPAC name is N-[(3R,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]butane-1-sulfonamide
PubChem CID72838871
Molecular FormulaC17H31N3O3S
Molecular Weight357.52 g/mol
Exact Mass357.21
IUPAC NameN-[(3R,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)N[C@H]1CN(Cc2c(C)noc2C)C[C@@H]1C(C)C
InChIInChI=1S/C17H31N3O3S/c1-6-7-8-24(21,22)19-17-11-20(9-15(17)12(2)3)10-16-13(4)18-23-14(16)5/h12,15,17,19H,6-11H2,1-5H3/t15-,17+/m1/s1
InChIKeyCKSLSDDAXDUGTC-WBVHZDCISA-N
XLogP2.47
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]butane-1-sulfonamide?
The IUPAC name of N-[(3R,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]butane-1-sulfonamide (CID 72838871) is N-[(3R,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]butane-1-sulfonamide.
What is the SMILES notation for N-[(3R,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]butane-1-sulfonamide?
The canonical SMILES for N-[(3R,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]butane-1-sulfonamide is CCCCS(=O)(=O)N[C@H]1CN(Cc2c(C)noc2C)C[C@@H]1C(C)C.
What is the InChIKey of N-[(3R,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]butane-1-sulfonamide?
The InChIKey is CKSLSDDAXDUGTC-WBVHZDCISA-N. The full InChI is InChI=1S/C17H31N3O3S/c1-6-7-8-24(21,22)19-17-11-20(9-15(17)12(2)3)10-16-13(4)18-23-14(16)5/h12,15,17,19H,6-11H2,1-5H3/t15-,17+/m1/s1.
What are the key properties of N-[(3R,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]butane-1-sulfonamide?
N-[(3R,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]butane-1-sulfonamide has a molecular weight of 357.52 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]butane-1-sulfonamide is sourced from PubChem (CID 72838871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).