5-chloro-2-[[(3R)-1-[(4-cyclopropyloxyphenyl)methyl]pyrrolidin-3-yl]methylsulfonyl]pyridine

C20H23ClN2O3S — CID 161120682

IUPAC5-chloro-2-[[(3R)-1-[(4-cyclopropyloxyphenyl)methyl]pyrrolidin-3-yl]methylsulfonyl]pyridine
SMILESO=S(=O)(C[C@@H]1CCN(Cc2ccc(OC3CC3)cc2)C1)c1ccc(Cl)cn1
InChIInChI=1S/C20H23ClN2O3S/c21-17-3-8-20(22-11-17)27(24,25)14-16-9-10-23(13-16)12-15-1-4-18(5-2-15)26-19-6-7-19/h1-5,8,11,16,19H,6-7,9-10,12-14H2/t16-/m1/s1
InChIKeyUKXGXCHFXGPCLH-MRXNPFEDSA-N
MW406.94 g/mol
LogP3.57
Rot. Bonds7

About 5-chloro-2-[[(3R)-1-[(4-cyclopropyloxyphenyl)methyl]pyrrolidin-3-yl]methylsulfonyl]pyridine

5-chloro-2-[[(3R)-1-[(4-cyclopropyloxyphenyl)methyl]pyrrolidin-3-yl]methylsulfonyl]pyridine (PubChem CID 161120682) has the molecular formula C20H23ClN2O3S and a molecular weight of 406.94 g/mol. Its IUPAC name is 5-chloro-2-[[(3R)-1-[(4-cyclopropyloxyphenyl)methyl]pyrrolidin-3-yl]methylsulfonyl]pyridine.

Molecular Properties

Compound Name5-chloro-2-[[(3R)-1-[(4-cyclopropyloxyphenyl)methyl]pyrrolidin-3-yl]methylsulfonyl]pyridine
PubChem CID161120682
Molecular FormulaC20H23ClN2O3S
Molecular Weight406.94 g/mol
Exact Mass406.11
IUPAC Name5-chloro-2-[[(3R)-1-[(4-cyclopropyloxyphenyl)methyl]pyrrolidin-3-yl]methylsulfonyl]pyridine
SMILESO=S(=O)(C[C@@H]1CCN(Cc2ccc(OC3CC3)cc2)C1)c1ccc(Cl)cn1
InChIInChI=1S/C20H23ClN2O3S/c21-17-3-8-20(22-11-17)27(24,25)14-16-9-10-23(13-16)12-15-1-4-18(5-2-15)26-19-6-7-19/h1-5,8,11,16,19H,6-7,9-10,12-14H2/t16-/m1/s1
InChIKeyUKXGXCHFXGPCLH-MRXNPFEDSA-N
XLogP3.57
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.94
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]pyridine-2-sulfonamide
CID 130225240
3-(chloromethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine
CID 63388374
5-chloro-2-[(3S)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-3-methylsulfonylpyridine
CID 92595841
N-[(3R)-1-[(4-cyclopropyloxyphenyl)methyl]pyrrolidin-3-yl]-1H-imidazole-2-sulfonamide
CID 130225166
1-[(4-chlorophenyl)methyl]-4-(4-phenylphenoxy)piperidine
CID 174434003
N-[[(3R)-1-[(4-cyclopropyloxyphenyl)methyl]pyrrolidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 144961584
3-(2-chloroethyl)-1-[(4-chlorophenyl)methyl]pyrrolidine
CID 114800668
(3R)-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine
CID 158782417
2-[4-[[(3R)-3-pyridin-4-yloxypyrrolidin-1-yl]methyl]phenoxy]pyrazine
CID 97160514
(3R)-3-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylmethyl]-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine
CID 147147807
(3R)-3-ethyl-1-[(4-methoxyphenyl)methyl]piperidine
CID 129394219
1-[(4-cyclopentyloxyphenyl)methyl]-4-methylsulfonyl-1,4-diazepane
CID 91773142

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[(3R)-1-[(4-cyclopropyloxyphenyl)methyl]pyrrolidin-3-yl]methylsulfonyl]pyridine?
The IUPAC name of 5-chloro-2-[[(3R)-1-[(4-cyclopropyloxyphenyl)methyl]pyrrolidin-3-yl]methylsulfonyl]pyridine (CID 161120682) is 5-chloro-2-[[(3R)-1-[(4-cyclopropyloxyphenyl)methyl]pyrrolidin-3-yl]methylsulfonyl]pyridine.
What is the SMILES notation for 5-chloro-2-[[(3R)-1-[(4-cyclopropyloxyphenyl)methyl]pyrrolidin-3-yl]methylsulfonyl]pyridine?
The canonical SMILES for 5-chloro-2-[[(3R)-1-[(4-cyclopropyloxyphenyl)methyl]pyrrolidin-3-yl]methylsulfonyl]pyridine is O=S(=O)(C[C@@H]1CCN(Cc2ccc(OC3CC3)cc2)C1)c1ccc(Cl)cn1.
What is the InChIKey of 5-chloro-2-[[(3R)-1-[(4-cyclopropyloxyphenyl)methyl]pyrrolidin-3-yl]methylsulfonyl]pyridine?
The InChIKey is UKXGXCHFXGPCLH-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H23ClN2O3S/c21-17-3-8-20(22-11-17)27(24,25)14-16-9-10-23(13-16)12-15-1-4-18(5-2-15)26-19-6-7-19/h1-5,8,11,16,19H,6-7,9-10,12-14H2/t16-/m1/s1.
What are the key properties of 5-chloro-2-[[(3R)-1-[(4-cyclopropyloxyphenyl)methyl]pyrrolidin-3-yl]methylsulfonyl]pyridine?
5-chloro-2-[[(3R)-1-[(4-cyclopropyloxyphenyl)methyl]pyrrolidin-3-yl]methylsulfonyl]pyridine has a molecular weight of 406.94 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[(3R)-1-[(4-cyclopropyloxyphenyl)methyl]pyrrolidin-3-yl]methylsulfonyl]pyridine is sourced from PubChem (CID 161120682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).