3-[4-[(S)-hydroxy(phenyl)methyl]piperidine-1-carbonyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide

C27H30N2O5S — CID 25350794

IUPAC3-[4-[(S)-hydroxy(phenyl)methyl]piperidine-1-carbonyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCC([C@H](O)c4ccccc4)CC3)c2)cc1
InChIInChI=1S/C27H30N2O5S/c1-19-8-13-24(35(32,33)28-22-9-11-23(34-2)12-10-22)18-25(19)27(31)29-16-14-21(15-17-29)26(30)20-6-4-3-5-7-20/h3-13,18,21,26,28,30H,14-17H2,1-2H3/t26-/m1/s1
InChIKeyMQBBBMJISZWENL-AREMUKBSSA-N
MW494.61 g/mol
LogP4.39
Rot. Bonds7

About 3-[4-[(S)-hydroxy(phenyl)methyl]piperidine-1-carbonyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide

3-[4-[(S)-hydroxy(phenyl)methyl]piperidine-1-carbonyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide (PubChem CID 25350794) has the molecular formula C27H30N2O5S and a molecular weight of 494.61 g/mol. Its IUPAC name is 3-[4-[(S)-hydroxy(phenyl)methyl]piperidine-1-carbonyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-[(S)-hydroxy(phenyl)methyl]piperidine-1-carbonyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
PubChem CID25350794
Molecular FormulaC27H30N2O5S
Molecular Weight494.61 g/mol
Exact Mass494.19
IUPAC Name3-[4-[(S)-hydroxy(phenyl)methyl]piperidine-1-carbonyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCC([C@H](O)c4ccccc4)CC3)c2)cc1
InChIInChI=1S/C27H30N2O5S/c1-19-8-13-24(35(32,33)28-22-9-11-23(34-2)12-10-22)18-25(19)27(31)29-16-14-21(15-17-29)26(30)20-6-4-3-5-7-20/h3-13,18,21,26,28,30H,14-17H2,1-2H3/t26-/m1/s1
InChIKeyMQBBBMJISZWENL-AREMUKBSSA-N
XLogP4.39
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-acetylpiperazine-1-carbonyl)-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
CID 55347584
N-(4-methoxyphenyl)-4-methyl-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]benzenesulfonamide
CID 55843878
3-(3-ethylpiperidine-1-carbonyl)-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
CID 55654984
N-(4-ethoxyphenyl)-4-methyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 27670419
N-(4-ethoxyphenyl)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide
CID 66580313
N-(4-methoxyphenyl)-4-methyl-3-(2-thiophen-2-ylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 55349268
3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 43009938
3-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 55645981
ethyl 2-[4-[[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylphenyl]sulfonylamino]phenoxy]propanoate
CID 53257397
3-(4-acetylpiperazine-1-carbonyl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 42992454
N-butan-2-yl-5-[(4-methoxyphenyl)sulfamoyl]-2-methylbenzamide
CID 51160733
4-methyl-3-[4-(2-methylphenyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide
CID 71249741

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(S)-hydroxy(phenyl)methyl]piperidine-1-carbonyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide?
The IUPAC name of 3-[4-[(S)-hydroxy(phenyl)methyl]piperidine-1-carbonyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide (CID 25350794) is 3-[4-[(S)-hydroxy(phenyl)methyl]piperidine-1-carbonyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-[4-[(S)-hydroxy(phenyl)methyl]piperidine-1-carbonyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide?
The canonical SMILES for 3-[4-[(S)-hydroxy(phenyl)methyl]piperidine-1-carbonyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide is COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCC([C@H](O)c4ccccc4)CC3)c2)cc1.
What is the InChIKey of 3-[4-[(S)-hydroxy(phenyl)methyl]piperidine-1-carbonyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide?
The InChIKey is MQBBBMJISZWENL-AREMUKBSSA-N. The full InChI is InChI=1S/C27H30N2O5S/c1-19-8-13-24(35(32,33)28-22-9-11-23(34-2)12-10-22)18-25(19)27(31)29-16-14-21(15-17-29)26(30)20-6-4-3-5-7-20/h3-13,18,21,26,28,30H,14-17H2,1-2H3/t26-/m1/s1.
What are the key properties of 3-[4-[(S)-hydroxy(phenyl)methyl]piperidine-1-carbonyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide?
3-[4-[(S)-hydroxy(phenyl)methyl]piperidine-1-carbonyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide has a molecular weight of 494.61 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(S)-hydroxy(phenyl)methyl]piperidine-1-carbonyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 25350794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).