5-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one

C17H25N3O4S — CID 70772423

IUPAC5-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
SMILESCCC[C@@H]1CN(S(=O)(=O)c2ccc3oc(=O)n(C)c3c2)C[C@H]1N(C)C
InChIInChI=1S/C17H25N3O4S/c1-5-6-12-10-20(11-15(12)18(2)3)25(22,23)13-7-8-16-14(9-13)19(4)17(21)24-16/h7-9,12,15H,5-6,10-11H2,1-4H3/t12-,15-/m1/s1
InChIKeySAUAKMVJFXGQRO-IUODEOHRSA-N
MW367.47 g/mol
LogP1.48
Rot. Bonds5

About 5-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one

5-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one (PubChem CID 70772423) has the molecular formula C17H25N3O4S and a molecular weight of 367.47 g/mol. Its IUPAC name is 5-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
PubChem CID70772423
Molecular FormulaC17H25N3O4S
Molecular Weight367.47 g/mol
Exact Mass367.16
IUPAC Name5-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
SMILESCCC[C@@H]1CN(S(=O)(=O)c2ccc3oc(=O)n(C)c3c2)C[C@H]1N(C)C
InChIInChI=1S/C17H25N3O4S/c1-5-6-12-10-20(11-15(12)18(2)3)25(22,23)13-7-8-16-14(9-13)19(4)17(21)24-16/h7-9,12,15H,5-6,10-11H2,1-4H3/t12-,15-/m1/s1
InChIKeySAUAKMVJFXGQRO-IUODEOHRSA-N
XLogP1.48
TPSA75.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 5-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one (CID 70772423) is 5-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one is CCC[C@@H]1CN(S(=O)(=O)c2ccc3oc(=O)n(C)c3c2)C[C@H]1N(C)C.
What is the InChIKey of 5-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is SAUAKMVJFXGQRO-IUODEOHRSA-N. The full InChI is InChI=1S/C17H25N3O4S/c1-5-6-12-10-20(11-15(12)18(2)3)25(22,23)13-7-8-16-14(9-13)19(4)17(21)24-16/h7-9,12,15H,5-6,10-11H2,1-4H3/t12-,15-/m1/s1.
What are the key properties of 5-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one?
5-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 367.47 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 70772423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).