4-methoxy-3-methyl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzenesulfonamide

C21H28N2O5S2 — CID 30126227

IUPAC4-methoxy-3-methyl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1C
InChIInChI=1S/C21H28N2O5S2/c1-17-16-20(10-11-21(17)28-2)29(24,25)22-13-12-18-6-8-19(9-7-18)30(26,27)23-14-4-3-5-15-23/h6-11,16,22H,3-5,12-15H2,1-2H3
InChIKeyINYHEDKZBQCMFG-UHFFFAOYSA-N
MW452.60 g/mol
LogP2.70
Rot. Bonds8

About 4-methoxy-3-methyl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzenesulfonamide

4-methoxy-3-methyl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzenesulfonamide (PubChem CID 30126227) has the molecular formula C21H28N2O5S2 and a molecular weight of 452.60 g/mol. Its IUPAC name is 4-methoxy-3-methyl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-3-methyl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzenesulfonamide
PubChem CID30126227
Molecular FormulaC21H28N2O5S2
Molecular Weight452.60 g/mol
Exact Mass452.14
IUPAC Name4-methoxy-3-methyl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1C
InChIInChI=1S/C21H28N2O5S2/c1-17-16-20(10-11-21(17)28-2)29(24,25)22-13-12-18-6-8-19(9-7-18)30(26,27)23-14-4-3-5-15-23/h6-11,16,22H,3-5,12-15H2,1-2H3
InChIKeyINYHEDKZBQCMFG-UHFFFAOYSA-N
XLogP2.70
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-4-methoxy-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzenesulfonamide
CID 30126082
4-methoxy-N-[2-(4-methoxyphenyl)ethyl]-3-methylbenzenesulfonamide
CID 848320
N-[3-[4-(azepan-1-yl)phenyl]propyl]-4-methoxy-3-methylbenzenesulfonamide
CID 16890780
2-methoxy-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]-5-propan-2-ylbenzenesulfonamide
CID 30126330
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
CID 46820900
2,4,6-trimethyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzenesulfonamide
CID 30126020
3,4-dimethoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzenesulfonamide
CID 17248759
2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide
CID 100796976
3-chloro-4-methoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzenesulfonamide
CID 17248763
4-ethoxy-3-methyl-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]benzenesulfonamide
CID 16890546
N-[2-(3-methylphenyl)ethyl]-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 3184652
2-[4-[(3,4-dimethylphenyl)sulfamoyl]-2-methylphenoxy]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide
CID 100796843

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-methyl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-3-methyl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzenesulfonamide (CID 30126227) is 4-methoxy-3-methyl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-3-methyl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-3-methyl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1C.
What is the InChIKey of 4-methoxy-3-methyl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzenesulfonamide?
The InChIKey is INYHEDKZBQCMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5S2/c1-17-16-20(10-11-21(17)28-2)29(24,25)22-13-12-18-6-8-19(9-7-18)30(26,27)23-14-4-3-5-15-23/h6-11,16,22H,3-5,12-15H2,1-2H3.
What are the key properties of 4-methoxy-3-methyl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzenesulfonamide?
4-methoxy-3-methyl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzenesulfonamide has a molecular weight of 452.60 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-methyl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 30126227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).