1-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]piperidine-4-carboxamide

C27H29N3O5S — CID 2976213

IUPAC1-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]piperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C(N)=O)CC2)c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C27H29N3O5S/c1-20-7-13-25(14-8-20)36(33,34)30(19-26(31)29-17-15-21(16-18-29)27(28)32)22-9-11-24(12-10-22)35-23-5-3-2-4-6-23/h2-14,21H,15-19H2,1H3,(H2,28,32)
InChIKeyPFSOPIVAMCDJAK-UHFFFAOYSA-N
MW507.61 g/mol
LogP3.71
Rot. Bonds8

About 1-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]piperidine-4-carboxamide

1-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]piperidine-4-carboxamide (PubChem CID 2976213) has the molecular formula C27H29N3O5S and a molecular weight of 507.61 g/mol. Its IUPAC name is 1-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]piperidine-4-carboxamide
PubChem CID2976213
Molecular FormulaC27H29N3O5S
Molecular Weight507.61 g/mol
Exact Mass507.18
IUPAC Name1-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]piperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C(N)=O)CC2)c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C27H29N3O5S/c1-20-7-13-25(14-8-20)36(33,34)30(19-26(31)29-17-15-21(16-18-29)27(28)32)22-9-11-24(12-10-22)35-23-5-3-2-4-6-23/h2-14,21H,15-19H2,1H3,(H2,28,32)
InChIKeyPFSOPIVAMCDJAK-UHFFFAOYSA-N
XLogP3.71
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]piperidine-4-carboxamide
CID 2928967
4-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N-(4-phenoxyphenyl)benzenesulfonamide
CID 3946395
N-(2-oxo-2-pyrrolidin-1-ylethyl)-N-(4-phenoxyphenyl)benzenesulfonamide
CID 1262526
1-[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]piperidine-4-carboxamide
CID 2930245
N-(4-methylphenyl)-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 1000741
4-methyl-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-N-phenylbenzenesulfonamide
CID 1142876
N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-(4-phenoxyphenyl)benzenesulfonamide
CID 2975245
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-(4-methylphenyl)benzenesulfonamide
CID 1000027
ethyl 1-[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]piperidine-4-carboxylate
CID 23769142
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4-fluoro-N-(4-methylphenyl)benzenesulfonamide
CID 2950979
4-methyl-N-(2-morpholin-4-yl-2-oxoethyl)-N-phenylbenzenesulfonamide
CID 4525809
N-[2-(azepan-1-yl)-2-oxoethyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 1148691

Frequently Asked Questions

What is the IUPAC name of 1-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]piperidine-4-carboxamide (CID 2976213) is 1-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]piperidine-4-carboxamide is Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C(N)=O)CC2)c2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of 1-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]piperidine-4-carboxamide?
The InChIKey is PFSOPIVAMCDJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5S/c1-20-7-13-25(14-8-20)36(33,34)30(19-26(31)29-17-15-21(16-18-29)27(28)32)22-9-11-24(12-10-22)35-23-5-3-2-4-6-23/h2-14,21H,15-19H2,1H3,(H2,28,32).
What are the key properties of 1-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]piperidine-4-carboxamide?
1-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]piperidine-4-carboxamide has a molecular weight of 507.61 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]piperidine-4-carboxamide is sourced from PubChem (CID 2976213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).