(3R)-3-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylmethyl]-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine

C25H29NO5S3 — CID 147147807

IUPAC(3R)-3-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylmethyl]-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine
SMILESCC(C)Oc1ccc(CN2CC[C@@H](CS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)cs3)C2)cc1
InChIInChI=1S/C25H29NO5S3/c1-19(2)31-22-10-8-20(9-11-22)15-26-13-12-21(16-26)18-33(27,28)25-14-24(17-32-25)34(29,30)23-6-4-3-5-7-23/h3-11,14,17,19,21H,12-13,15-16,18H2,1-2H3/t21-/m1/s1
InChIKeyBTKCSCRKIPLNMN-OAQYLSRUSA-N
MW519.71 g/mol
LogP4.66
Rot. Bonds9

About (3R)-3-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylmethyl]-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine

(3R)-3-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylmethyl]-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine (PubChem CID 147147807) has the molecular formula C25H29NO5S3 and a molecular weight of 519.71 g/mol. Its IUPAC name is (3R)-3-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylmethyl]-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine.

Molecular Properties

Compound Name(3R)-3-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylmethyl]-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine
PubChem CID147147807
Molecular FormulaC25H29NO5S3
Molecular Weight519.71 g/mol
Exact Mass519.12
IUPAC Name(3R)-3-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylmethyl]-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine
SMILESCC(C)Oc1ccc(CN2CC[C@@H](CS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)cs3)C2)cc1
InChIInChI=1S/C25H29NO5S3/c1-19(2)31-22-10-8-20(9-11-22)15-26-13-12-21(16-26)18-33(27,28)25-14-24(17-32-25)34(29,30)23-6-4-3-5-7-23/h3-11,14,17,19,21H,12-13,15-16,18H2,1-2H3/t21-/m1/s1
InChIKeyBTKCSCRKIPLNMN-OAQYLSRUSA-N
XLogP4.66
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.71
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine
CID 158782417
(3R)-1-[(4-thiophen-2-ylphenyl)methyl]-3-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrrolidine
CID 153219831
N-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]quinoline-3-sulfonamide
CID 118521609
1-benzyl-3-ethylpyrrolidine
CID 12648208
(3R)-3-[(2-chloro-5-methylsulfonylphenyl)sulfonylmethyl]-1-[(4-phenylphenyl)methyl]pyrrolidine
CID 161360524
(3R)-1-[[4-(2-methoxyphenyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine
CID 160934077
2-methyl-5-methylsulfonyl-N-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide
CID 130225296
(3R)-3-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrrolidine
CID 160901312
1-benzyl-N-(4-propan-2-yloxyphenyl)piperidine-3-carboxamide
CID 43925293
2-phenyl-8-[(4-propan-2-yloxyphenyl)methyl]-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione
CID 154579289
2-[4-[[(3R)-3-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrrolidin-1-yl]methyl]phenyl]-1,3-thiazole
CID 157065958
3-chloro-N-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide
CID 118521616

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylmethyl]-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine?
The IUPAC name of (3R)-3-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylmethyl]-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine (CID 147147807) is (3R)-3-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylmethyl]-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine.
What is the SMILES notation for (3R)-3-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylmethyl]-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine?
The canonical SMILES for (3R)-3-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylmethyl]-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine is CC(C)Oc1ccc(CN2CC[C@@H](CS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)cs3)C2)cc1.
What is the InChIKey of (3R)-3-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylmethyl]-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine?
The InChIKey is BTKCSCRKIPLNMN-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H29NO5S3/c1-19(2)31-22-10-8-20(9-11-22)15-26-13-12-21(16-26)18-33(27,28)25-14-24(17-32-25)34(29,30)23-6-4-3-5-7-23/h3-11,14,17,19,21H,12-13,15-16,18H2,1-2H3/t21-/m1/s1.
What are the key properties of (3R)-3-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylmethyl]-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine?
(3R)-3-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylmethyl]-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine has a molecular weight of 519.71 g/mol, XLogP of 4.66, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylmethyl]-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine is sourced from PubChem (CID 147147807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).