N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide

C24H33N3O4S2 — CID 47068814

IUPACN-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
SMILESCC1CCN(C(CNS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccccc2)CC1
InChIInChI=1S/C24H33N3O4S2/c1-20-13-17-26(18-14-20)24(21-7-3-2-4-8-21)19-25-32(28,29)22-9-11-23(12-10-22)33(30,31)27-15-5-6-16-27/h2-4,7-12,20,24-25H,5-6,13-19H2,1H3
InChIKeyMIQAQFIRIJYZEP-UHFFFAOYSA-N
MW491.68 g/mol
LogP3.22
Rot. Bonds8

About N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide

N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide (PubChem CID 47068814) has the molecular formula C24H33N3O4S2 and a molecular weight of 491.68 g/mol. Its IUPAC name is N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
PubChem CID47068814
Molecular FormulaC24H33N3O4S2
Molecular Weight491.68 g/mol
Exact Mass491.19
IUPAC NameN-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
SMILESCC1CCN(C(CNS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccccc2)CC1
InChIInChI=1S/C24H33N3O4S2/c1-20-13-17-26(18-14-20)24(21-7-3-2-4-8-21)19-25-32(28,29)22-9-11-23(12-10-22)33(30,31)27-15-5-6-16-27/h2-4,7-12,20,24-25H,5-6,13-19H2,1H3
InChIKeyMIQAQFIRIJYZEP-UHFFFAOYSA-N
XLogP3.22
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.68
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-phenyl-2-pyrrolidin-1-ylethyl)-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 55559247
N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-phenylethyl]benzenesulfonamide
CID 4842592
3-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]benzene-1,3-disulfonamide
CID 55988368
4-methyl-N-(2-phenyl-2-piperidin-1-ylethyl)benzenesulfonamide
CID 2784014
N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22695234
N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]propane-1-sulfonamide
CID 75765827
N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-1-phenylmethanesulfonamide
CID 47068811
N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-5-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide
CID 55988627
N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
CID 55682115
N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-4-(prop-2-ynylsulfamoyl)benzamide
CID 60551693
4-ethoxy-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 134017270
4-chloro-N-[(2S)-2-[4-[(1S)-2-[(4-chlorophenyl)sulfonylamino]-1-phenylethyl]piperazin-1-yl]-2-phenylethyl]benzenesulfonamide
CID 7067570

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The IUPAC name of N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide (CID 47068814) is N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The canonical SMILES for N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide is CC1CCN(C(CNS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccccc2)CC1.
What is the InChIKey of N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The InChIKey is MIQAQFIRIJYZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4S2/c1-20-13-17-26(18-14-20)24(21-7-3-2-4-8-21)19-25-32(28,29)22-9-11-23(12-10-22)33(30,31)27-15-5-6-16-27/h2-4,7-12,20,24-25H,5-6,13-19H2,1H3.
What are the key properties of N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide has a molecular weight of 491.68 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide is sourced from PubChem (CID 47068814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).