(3S,4R)-1-(3-methoxyphenyl)sulfonyl-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine

C16H26N2O3S — CID 72875035

IUPAC(3S,4R)-1-(3-methoxyphenyl)sulfonyl-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine
SMILESCOc1cccc(S(=O)(=O)N2C[C@@H](N(C)C)[C@H](C(C)C)C2)c1
InChIInChI=1S/C16H26N2O3S/c1-12(2)15-10-18(11-16(15)17(3)4)22(19,20)14-8-6-7-13(9-14)21-5/h6-9,12,15-16H,10-11H2,1-5H3/t15-,16+/m0/s1
InChIKeyRBNJOGKKZNAGHS-JKSUJKDBSA-N
MW326.46 g/mol
LogP1.90
Rot. Bonds5

About (3S,4R)-1-(3-methoxyphenyl)sulfonyl-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine

(3S,4R)-1-(3-methoxyphenyl)sulfonyl-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine (PubChem CID 72875035) has the molecular formula C16H26N2O3S and a molecular weight of 326.46 g/mol. Its IUPAC name is (3S,4R)-1-(3-methoxyphenyl)sulfonyl-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-1-(3-methoxyphenyl)sulfonyl-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine
PubChem CID72875035
Molecular FormulaC16H26N2O3S
Molecular Weight326.46 g/mol
Exact Mass326.17
IUPAC Name(3S,4R)-1-(3-methoxyphenyl)sulfonyl-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine
SMILESCOc1cccc(S(=O)(=O)N2C[C@@H](N(C)C)[C@H](C(C)C)C2)c1
InChIInChI=1S/C16H26N2O3S/c1-12(2)15-10-18(11-16(15)17(3)4)22(19,20)14-8-6-7-13(9-14)21-5/h6-9,12,15-16H,10-11H2,1-5H3/t15-,16+/m0/s1
InChIKeyRBNJOGKKZNAGHS-JKSUJKDBSA-N
XLogP1.90
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(3-methoxyphenyl)sulfonyl-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine?
The IUPAC name of (3S,4R)-1-(3-methoxyphenyl)sulfonyl-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine (CID 72875035) is (3S,4R)-1-(3-methoxyphenyl)sulfonyl-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-1-(3-methoxyphenyl)sulfonyl-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-1-(3-methoxyphenyl)sulfonyl-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine is COc1cccc(S(=O)(=O)N2C[C@@H](N(C)C)[C@H](C(C)C)C2)c1.
What is the InChIKey of (3S,4R)-1-(3-methoxyphenyl)sulfonyl-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine?
The InChIKey is RBNJOGKKZNAGHS-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H26N2O3S/c1-12(2)15-10-18(11-16(15)17(3)4)22(19,20)14-8-6-7-13(9-14)21-5/h6-9,12,15-16H,10-11H2,1-5H3/t15-,16+/m0/s1.
What are the key properties of (3S,4R)-1-(3-methoxyphenyl)sulfonyl-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine?
(3S,4R)-1-(3-methoxyphenyl)sulfonyl-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine has a molecular weight of 326.46 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(3-methoxyphenyl)sulfonyl-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine is sourced from PubChem (CID 72875035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).