(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ium-1-ylpropanamide

C18H27ClN3O3S+ — CID 7858760

IUPAC(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
SMILESC[C@H](C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)[NH+]1CCCC1
InChIInChI=1S/C18H26ClN3O3S/c1-14(21-9-5-6-10-21)18(23)20-17-13-15(7-8-16(17)19)26(24,25)22-11-3-2-4-12-22/h7-8,13-14H,2-6,9-12H2,1H3,(H,20,23)/p+1/t14-/m1/s1
InChIKeyLRQMDJSZSAPPOY-CQSZACIVSA-O
MW400.95 g/mol
LogP1.52
Rot. Bonds5

About (2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ium-1-ylpropanamide

(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ium-1-ylpropanamide (PubChem CID 7858760) has the molecular formula C18H27ClN3O3S+ and a molecular weight of 400.95 g/mol. Its IUPAC name is (2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ium-1-ylpropanamide.

Molecular Properties

Compound Name(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
PubChem CID7858760
Molecular FormulaC18H27ClN3O3S+
Molecular Weight400.95 g/mol
Exact Mass400.15
IUPAC Name(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
SMILESC[C@H](C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)[NH+]1CCCC1
InChIInChI=1S/C18H26ClN3O3S/c1-14(21-9-5-6-10-21)18(23)20-17-13-15(7-8-16(17)19)26(24,25)22-11-3-2-4-12-22/h7-8,13-14H,2-6,9-12H2,1H3,(H,20,23)/p+1/t14-/m1/s1
InChIKeyLRQMDJSZSAPPOY-CQSZACIVSA-O
XLogP1.52
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.95
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ylpropanamide
CID 7858761
(2S)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2,5-dichlorophenyl)propanamide
CID 2690470
(2R)-2-(azepan-1-ium-1-yl)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 9110381
(2S)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[[(1S)-1-phenylethyl]amino]propanamide
CID 40987351
N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-pyrimidin-2-ylsulfanylpropanamide
CID 17443656
(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide
CID 41170607
(2S)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-difluorophenyl)sulfanylpropanamide
CID 26193223
(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanamide
CID 41144250
[1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate
CID 16525227
N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 42912049
2-(azepan-1-yl)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 4818242
[1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 16525805

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ium-1-ylpropanamide?
The IUPAC name of (2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ium-1-ylpropanamide (CID 7858760) is (2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ium-1-ylpropanamide.
What is the SMILES notation for (2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ium-1-ylpropanamide?
The canonical SMILES for (2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ium-1-ylpropanamide is C[C@H](C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)[NH+]1CCCC1.
What is the InChIKey of (2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ium-1-ylpropanamide?
The InChIKey is LRQMDJSZSAPPOY-CQSZACIVSA-O. The full InChI is InChI=1S/C18H26ClN3O3S/c1-14(21-9-5-6-10-21)18(23)20-17-13-15(7-8-16(17)19)26(24,25)22-11-3-2-4-12-22/h7-8,13-14H,2-6,9-12H2,1H3,(H,20,23)/p+1/t14-/m1/s1.
What are the key properties of (2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ium-1-ylpropanamide?
(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ium-1-ylpropanamide has a molecular weight of 400.95 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ium-1-ylpropanamide is sourced from PubChem (CID 7858760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).