2-methyl-5-methylsulfonyl-N-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide

C22H30N2O5S2 — CID 130225296

IUPAC2-methyl-5-methylsulfonyl-N-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide
SMILESCc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N[C@@H]1CCN(Cc2ccc(OC(C)C)cc2)C1
InChIInChI=1S/C22H30N2O5S2/c1-16(2)29-20-8-6-18(7-9-20)14-24-12-11-19(15-24)23-31(27,28)22-13-21(30(4,25)26)10-5-17(22)3/h5-10,13,16,19,23H,11-12,14-15H2,1-4H3/t19-/m1/s1
InChIKeyOAIQZBAGGSIFGF-LJQANCHMSA-N
MW466.63 g/mol
LogP2.74
Rot. Bonds8

About 2-methyl-5-methylsulfonyl-N-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide

2-methyl-5-methylsulfonyl-N-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide (PubChem CID 130225296) has the molecular formula C22H30N2O5S2 and a molecular weight of 466.63 g/mol. Its IUPAC name is 2-methyl-5-methylsulfonyl-N-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-5-methylsulfonyl-N-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide
PubChem CID130225296
Molecular FormulaC22H30N2O5S2
Molecular Weight466.63 g/mol
Exact Mass466.16
IUPAC Name2-methyl-5-methylsulfonyl-N-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide
SMILESCc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N[C@@H]1CCN(Cc2ccc(OC(C)C)cc2)C1
InChIInChI=1S/C22H30N2O5S2/c1-16(2)29-20-8-6-18(7-9-20)14-24-12-11-19(15-24)23-31(27,28)22-13-21(30(4,25)26)10-5-17(22)3/h5-10,13,16,19,23H,11-12,14-15H2,1-4H3/t19-/m1/s1
InChIKeyOAIQZBAGGSIFGF-LJQANCHMSA-N
XLogP2.74
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-methylsulfonyl-N-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide?
The IUPAC name of 2-methyl-5-methylsulfonyl-N-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide (CID 130225296) is 2-methyl-5-methylsulfonyl-N-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 2-methyl-5-methylsulfonyl-N-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide?
The canonical SMILES for 2-methyl-5-methylsulfonyl-N-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide is Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N[C@@H]1CCN(Cc2ccc(OC(C)C)cc2)C1.
What is the InChIKey of 2-methyl-5-methylsulfonyl-N-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide?
The InChIKey is OAIQZBAGGSIFGF-LJQANCHMSA-N. The full InChI is InChI=1S/C22H30N2O5S2/c1-16(2)29-20-8-6-18(7-9-20)14-24-12-11-19(15-24)23-31(27,28)22-13-21(30(4,25)26)10-5-17(22)3/h5-10,13,16,19,23H,11-12,14-15H2,1-4H3/t19-/m1/s1.
What are the key properties of 2-methyl-5-methylsulfonyl-N-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide?
2-methyl-5-methylsulfonyl-N-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 466.63 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-methylsulfonyl-N-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 130225296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).