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

C27H31N3O5S — CID 40783703

IUPAC(2S)-2-acetamido-3-(3-methoxyphenyl)-N-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)propanamide
SMILESCOc1cccc(C[C@H](NC(C)=O)C(=O)NC2CCN(S(=O)(=O)c3cccc4ccccc34)CC2)c1
InChIInChI=1S/C27H31N3O5S/c1-19(31)28-25(18-20-7-5-10-23(17-20)35-2)27(32)29-22-13-15-30(16-14-22)36(33,34)26-12-6-9-21-8-3-4-11-24(21)26/h3-12,17,22,25H,13-16,18H2,1-2H3,(H,28,31)(H,29,32)/t25-/m0/s1
InChIKeyWHPIKDSELMRIGW-VWLOTQADSA-N
MW509.63 g/mol
LogP2.87
Rot. Bonds8

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

(2S)-2-acetamido-3-(3-methoxyphenyl)-N-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)propanamide (PubChem CID 40783703) has the molecular formula C27H31N3O5S and a molecular weight of 509.63 g/mol. Its IUPAC name is (2S)-2-acetamido-3-(3-methoxyphenyl)-N-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-3-(3-methoxyphenyl)-N-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)propanamide
PubChem CID40783703
Molecular FormulaC27H31N3O5S
Molecular Weight509.63 g/mol
Exact Mass509.20
IUPAC Name(2S)-2-acetamido-3-(3-methoxyphenyl)-N-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)propanamide
SMILESCOc1cccc(C[C@H](NC(C)=O)C(=O)NC2CCN(S(=O)(=O)c3cccc4ccccc34)CC2)c1
InChIInChI=1S/C27H31N3O5S/c1-19(31)28-25(18-20-7-5-10-23(17-20)35-2)27(32)29-22-13-15-30(16-14-22)36(33,34)26-12-6-9-21-8-3-4-11-24(21)26/h3-12,17,22,25H,13-16,18H2,1-2H3,(H,28,31)(H,29,32)/t25-/m0/s1
InChIKeyWHPIKDSELMRIGW-VWLOTQADSA-N
XLogP2.87
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-acetamido-3-(3-methoxyphenyl)-N-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]propanamide
CID 3232431
2-acetamido-N-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3-methylphenyl)propanamide
CID 6487306
methyl 2-[4-[[2-acetamido-3-(2,3-dimethoxyphenyl)propanoyl]amino]piperidin-1-yl]sulfonylbenzoate
CID 3231798
(2S)-2-acetamido-3-(2,3-dimethoxyphenyl)-N-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)propanamide
CID 98113998
2-acetamido-3-(2,5-dimethoxyphenyl)-N-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)propanamide
CID 3231786
2-acetamido-3-(4-methylphenyl)-N-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)propanamide
CID 3232423
(2R)-2-acetamido-3-(3,4-difluorophenyl)-N-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]propanamide
CID 98114005
tert-butyl N-[1-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 55982499
2-acetamido-N-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-3-(2,3-dimethoxyphenyl)propanamide
CID 3231782
(2S)-2-acetamido-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(2,4-dimethoxyphenyl)propanamide
CID 93473311
2-acetamido-3-(2-chlorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)propanamide
CID 3227068
2-acetamido-N-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperidin-4-yl]-3-(3-methylphenyl)propanamide
CID 155901689

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-(3-methoxyphenyl)-N-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)propanamide?
The IUPAC name of (2S)-2-acetamido-3-(3-methoxyphenyl)-N-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)propanamide (CID 40783703) is (2S)-2-acetamido-3-(3-methoxyphenyl)-N-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)propanamide.
What is the SMILES notation for (2S)-2-acetamido-3-(3-methoxyphenyl)-N-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)propanamide?
The canonical SMILES for (2S)-2-acetamido-3-(3-methoxyphenyl)-N-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)propanamide is COc1cccc(C[C@H](NC(C)=O)C(=O)NC2CCN(S(=O)(=O)c3cccc4ccccc34)CC2)c1.
What is the InChIKey of (2S)-2-acetamido-3-(3-methoxyphenyl)-N-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)propanamide?
The InChIKey is WHPIKDSELMRIGW-VWLOTQADSA-N. The full InChI is InChI=1S/C27H31N3O5S/c1-19(31)28-25(18-20-7-5-10-23(17-20)35-2)27(32)29-22-13-15-30(16-14-22)36(33,34)26-12-6-9-21-8-3-4-11-24(21)26/h3-12,17,22,25H,13-16,18H2,1-2H3,(H,28,31)(H,29,32)/t25-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-(3-methoxyphenyl)-N-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)propanamide?
(2S)-2-acetamido-3-(3-methoxyphenyl)-N-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)propanamide has a molecular weight of 509.63 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-(3-methoxyphenyl)-N-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)propanamide is sourced from PubChem (CID 40783703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).