(2S)-2-acetamido-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(2,3-dimethoxyphenyl)propanamide

C26H34N4O7S — CID 93473313

IUPAC(2S)-2-acetamido-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(2,3-dimethoxyphenyl)propanamide
SMILESCOc1cccc(C[C@H](NC(C)=O)C(=O)NC2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)c1OC
InChIInChI=1S/C26H34N4O7S/c1-17(31)27-20-8-10-22(11-9-20)38(34,35)30-14-12-21(13-15-30)29-26(33)23(28-18(2)32)16-19-6-5-7-24(36-3)25(19)37-4/h5-11,21,23H,12-16H2,1-4H3,(H,27,31)(H,28,32)(H,29,33)/t23-/m0/s1
InChIKeyXRIBCEYIFUHXBO-QHCPKHFHSA-N
MW546.65 g/mol
LogP1.68
Rot. Bonds10

About (2S)-2-acetamido-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(2,3-dimethoxyphenyl)propanamide

(2S)-2-acetamido-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(2,3-dimethoxyphenyl)propanamide (PubChem CID 93473313) has the molecular formula C26H34N4O7S and a molecular weight of 546.65 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(2,3-dimethoxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(2,3-dimethoxyphenyl)propanamide
PubChem CID93473313
Molecular FormulaC26H34N4O7S
Molecular Weight546.65 g/mol
Exact Mass546.21
IUPAC Name(2S)-2-acetamido-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(2,3-dimethoxyphenyl)propanamide
SMILESCOc1cccc(C[C@H](NC(C)=O)C(=O)NC2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)c1OC
InChIInChI=1S/C26H34N4O7S/c1-17(31)27-20-8-10-22(11-9-20)38(34,35)30-14-12-21(13-15-30)29-26(33)23(28-18(2)32)16-19-6-5-7-24(36-3)25(19)37-4/h5-11,21,23H,12-16H2,1-4H3,(H,27,31)(H,28,32)(H,29,33)/t23-/m0/s1
InChIKeyXRIBCEYIFUHXBO-QHCPKHFHSA-N
XLogP1.68
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.65
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-acetamido-N-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-3-(2,3-dimethoxyphenyl)propanamide
CID 3231782
(2S)-2-acetamido-3-(2,3-dimethoxyphenyl)-N-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)propanamide
CID 98113998
(2S)-2-acetamido-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(2,4-dimethoxyphenyl)propanamide
CID 93473311
methyl 2-[4-[[2-acetamido-3-(2,3-dimethoxyphenyl)propanoyl]amino]piperidin-1-yl]sulfonylbenzoate
CID 3231798
2-acetamido-N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-(2,3-dimethoxyphenyl)propanamide
CID 6490056
N-[4-[4-[(2-methoxyphenyl)carbamoylamino]piperidin-1-yl]sulfonylphenyl]acetamide
CID 24612547
2-acetamido-3-(2,5-dimethoxyphenyl)-N-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)propanamide
CID 3231786
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-[4-[4-(methylamino)piperidin-1-yl]sulfonylphenyl]acetamide
CID 60819644
2-acetamido-3-(2-chlorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)propanamide
CID 3227068
2-acetamido-3-(4-fluorophenyl)-N-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]propanamide
CID 3232497

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(2,3-dimethoxyphenyl)propanamide?
The IUPAC name of (2S)-2-acetamido-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(2,3-dimethoxyphenyl)propanamide (CID 93473313) is (2S)-2-acetamido-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(2,3-dimethoxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(2,3-dimethoxyphenyl)propanamide?
The canonical SMILES for (2S)-2-acetamido-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(2,3-dimethoxyphenyl)propanamide is COc1cccc(C[C@H](NC(C)=O)C(=O)NC2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)c1OC.
What is the InChIKey of (2S)-2-acetamido-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(2,3-dimethoxyphenyl)propanamide?
The InChIKey is XRIBCEYIFUHXBO-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H34N4O7S/c1-17(31)27-20-8-10-22(11-9-20)38(34,35)30-14-12-21(13-15-30)29-26(33)23(28-18(2)32)16-19-6-5-7-24(36-3)25(19)37-4/h5-11,21,23H,12-16H2,1-4H3,(H,27,31)(H,28,32)(H,29,33)/t23-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(2,3-dimethoxyphenyl)propanamide?
(2S)-2-acetamido-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(2,3-dimethoxyphenyl)propanamide has a molecular weight of 546.65 g/mol, XLogP of 1.68, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(2,3-dimethoxyphenyl)propanamide is sourced from PubChem (CID 93473313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).