(2S)-N-(3-methoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide

C18H24N3O4S2+ — CID 8745319

IUPAC(2S)-N-(3-methoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
SMILESCOc1cccc(NC(=O)[C@H](C)[NH+]2CCN(S(=O)(=O)c3cccs3)CC2)c1
InChIInChI=1S/C18H23N3O4S2/c1-14(18(22)19-15-5-3-6-16(13-15)25-2)20-8-10-21(11-9-20)27(23,24)17-7-4-12-26-17/h3-7,12-14H,8-11H2,1-2H3,(H,19,22)/p+1/t14-/m0/s1
InChIKeyFDQMYOBAEPBBOH-AWEZNQCLSA-O
MW410.54 g/mol
LogP0.67
Rot. Bonds6

About (2S)-N-(3-methoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide

(2S)-N-(3-methoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide (PubChem CID 8745319) has the molecular formula C18H24N3O4S2+ and a molecular weight of 410.54 g/mol. Its IUPAC name is (2S)-N-(3-methoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(3-methoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
PubChem CID8745319
Molecular FormulaC18H24N3O4S2+
Molecular Weight410.54 g/mol
Exact Mass410.12
IUPAC Name(2S)-N-(3-methoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
SMILESCOc1cccc(NC(=O)[C@H](C)[NH+]2CCN(S(=O)(=O)c3cccs3)CC2)c1
InChIInChI=1S/C18H23N3O4S2/c1-14(18(22)19-15-5-3-6-16(13-15)25-2)20-8-10-21(11-9-20)27(23,24)17-7-4-12-26-17/h3-7,12-14H,8-11H2,1-2H3,(H,19,22)/p+1/t14-/m0/s1
InChIKeyFDQMYOBAEPBBOH-AWEZNQCLSA-O
XLogP0.67
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(3-acetylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 8745871
(2R)-N-(4-phenoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 2399709
(2S)-N-(3,4-difluorophenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 9492913
(2R)-N-(2,5-dimethylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 9492843
(2R)-N-(2-ethoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 9492918
1-(3-methoxyphenyl)-3-thiophen-2-ylsulfonylurea
CID 95560374
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(4-methoxyphenyl)propanamide
CID 9493902
N-(3,5-dimethoxyphenyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 7960898
(2S)-N-(4-phenoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide
CID 2399708
(2R)-N-(3-methoxyphenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 8742773
ethyl 1-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate
CID 8931188
(2S)-N-(3-methoxyphenyl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]propanamide
CID 9288296

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-methoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide?
The IUPAC name of (2S)-N-(3-methoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide (CID 8745319) is (2S)-N-(3-methoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide.
What is the SMILES notation for (2S)-N-(3-methoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide?
The canonical SMILES for (2S)-N-(3-methoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide is COc1cccc(NC(=O)[C@H](C)[NH+]2CCN(S(=O)(=O)c3cccs3)CC2)c1.
What is the InChIKey of (2S)-N-(3-methoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide?
The InChIKey is FDQMYOBAEPBBOH-AWEZNQCLSA-O. The full InChI is InChI=1S/C18H23N3O4S2/c1-14(18(22)19-15-5-3-6-16(13-15)25-2)20-8-10-21(11-9-20)27(23,24)17-7-4-12-26-17/h3-7,12-14H,8-11H2,1-2H3,(H,19,22)/p+1/t14-/m0/s1.
What are the key properties of (2S)-N-(3-methoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide?
(2S)-N-(3-methoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide has a molecular weight of 410.54 g/mol, XLogP of 0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-methoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide is sourced from PubChem (CID 8745319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).