(2S)-2-acetamido-3-(2,3-dimethoxyphenyl)-N-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)propanamide

C28H33N3O6S — CID 98113998

IUPAC(2S)-2-acetamido-3-(2,3-dimethoxyphenyl)-N-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)propanamide
SMILESCOc1cccc(C[C@H](NC(C)=O)C(=O)NC2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1OC
InChIInChI=1S/C28H33N3O6S/c1-19(32)29-25(18-22-9-6-10-26(36-2)27(22)37-3)28(33)30-23-13-15-31(16-14-23)38(34,35)24-12-11-20-7-4-5-8-21(20)17-24/h4-12,17,23,25H,13-16,18H2,1-3H3,(H,29,32)(H,30,33)/t25-/m0/s1
InChIKeyWSYWZPASRZWNOI-VWLOTQADSA-N
MW539.65 g/mol
LogP2.87
Rot. Bonds9

About (2S)-2-acetamido-3-(2,3-dimethoxyphenyl)-N-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)propanamide

(2S)-2-acetamido-3-(2,3-dimethoxyphenyl)-N-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)propanamide (PubChem CID 98113998) has the molecular formula C28H33N3O6S and a molecular weight of 539.65 g/mol. Its IUPAC name is (2S)-2-acetamido-3-(2,3-dimethoxyphenyl)-N-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-3-(2,3-dimethoxyphenyl)-N-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)propanamide
PubChem CID98113998
Molecular FormulaC28H33N3O6S
Molecular Weight539.65 g/mol
Exact Mass539.21
IUPAC Name(2S)-2-acetamido-3-(2,3-dimethoxyphenyl)-N-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)propanamide
SMILESCOc1cccc(C[C@H](NC(C)=O)C(=O)NC2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1OC
InChIInChI=1S/C28H33N3O6S/c1-19(32)29-25(18-22-9-6-10-26(36-2)27(22)37-3)28(33)30-23-13-15-31(16-14-23)38(34,35)24-12-11-20-7-4-5-8-21(20)17-24/h4-12,17,23,25H,13-16,18H2,1-3H3,(H,29,32)(H,30,33)/t25-/m0/s1
InChIKeyWSYWZPASRZWNOI-VWLOTQADSA-N
XLogP2.87
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.65
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-acetamido-3-(2,5-dimethoxyphenyl)-N-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)propanamide
CID 3231786
(2S)-2-acetamido-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(2,3-dimethoxyphenyl)propanamide
CID 93473313
2-acetamido-N-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-3-(2,3-dimethoxyphenyl)propanamide
CID 3231782
methyl 2-[4-[[2-acetamido-3-(2,3-dimethoxyphenyl)propanoyl]amino]piperidin-1-yl]sulfonylbenzoate
CID 3231798
2-acetamido-3-(4-methylphenyl)-N-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)propanamide
CID 3232423
(2S)-2-acetamido-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(2,4-dimethoxyphenyl)propanamide
CID 93473311
(2S)-2-acetamido-3-(3-methoxyphenyl)-N-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)propanamide
CID 40783703
2-acetamido-N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-(2,3-dimethoxyphenyl)propanamide
CID 6490056
2-acetamido-N-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3-methylphenyl)propanamide
CID 6487306
2-acetamido-3-(3-methoxyphenyl)-N-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]propanamide
CID 3232431
N-[2-(2-methoxyphenyl)ethyl]-1-naphthalen-2-ylsulfonylpiperidine-4-carboxamide
CID 26181194
2-acetamido-3-(2-chlorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)propanamide
CID 3227068

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-(2,3-dimethoxyphenyl)-N-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)propanamide?
The IUPAC name of (2S)-2-acetamido-3-(2,3-dimethoxyphenyl)-N-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)propanamide (CID 98113998) is (2S)-2-acetamido-3-(2,3-dimethoxyphenyl)-N-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)propanamide.
What is the SMILES notation for (2S)-2-acetamido-3-(2,3-dimethoxyphenyl)-N-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)propanamide?
The canonical SMILES for (2S)-2-acetamido-3-(2,3-dimethoxyphenyl)-N-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)propanamide is COc1cccc(C[C@H](NC(C)=O)C(=O)NC2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1OC.
What is the InChIKey of (2S)-2-acetamido-3-(2,3-dimethoxyphenyl)-N-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)propanamide?
The InChIKey is WSYWZPASRZWNOI-VWLOTQADSA-N. The full InChI is InChI=1S/C28H33N3O6S/c1-19(32)29-25(18-22-9-6-10-26(36-2)27(22)37-3)28(33)30-23-13-15-31(16-14-23)38(34,35)24-12-11-20-7-4-5-8-21(20)17-24/h4-12,17,23,25H,13-16,18H2,1-3H3,(H,29,32)(H,30,33)/t25-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-(2,3-dimethoxyphenyl)-N-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)propanamide?
(2S)-2-acetamido-3-(2,3-dimethoxyphenyl)-N-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)propanamide has a molecular weight of 539.65 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-(2,3-dimethoxyphenyl)-N-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)propanamide is sourced from PubChem (CID 98113998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).