1-(2,5-dimethylphenyl)-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]methanesulfonamide

C22H30N2O2S — CID 16890973

IUPAC1-(2,5-dimethylphenyl)-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]methanesulfonamide
SMILESCc1ccc(C)c(CS(=O)(=O)NCCCc2ccc(N3CCCC3)cc2)c1
InChIInChI=1S/C22H30N2O2S/c1-18-7-8-19(2)21(16-18)17-27(25,26)23-13-5-6-20-9-11-22(12-10-20)24-14-3-4-15-24/h7-12,16,23H,3-6,13-15,17H2,1-2H3
InChIKeyQFUPMJARYYHRRR-UHFFFAOYSA-N
MW386.56 g/mol
LogP3.96
Rot. Bonds8

About 1-(2,5-dimethylphenyl)-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]methanesulfonamide

1-(2,5-dimethylphenyl)-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]methanesulfonamide (PubChem CID 16890973) has the molecular formula C22H30N2O2S and a molecular weight of 386.56 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]methanesulfonamide.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]methanesulfonamide
PubChem CID16890973
Molecular FormulaC22H30N2O2S
Molecular Weight386.56 g/mol
Exact Mass386.20
IUPAC Name1-(2,5-dimethylphenyl)-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]methanesulfonamide
SMILESCc1ccc(C)c(CS(=O)(=O)NCCCc2ccc(N3CCCC3)cc2)c1
InChIInChI=1S/C22H30N2O2S/c1-18-7-8-19(2)21(16-18)17-27(25,26)23-13-5-6-20-9-11-22(12-10-20)24-14-3-4-15-24/h7-12,16,23H,3-6,13-15,17H2,1-2H3
InChIKeyQFUPMJARYYHRRR-UHFFFAOYSA-N
XLogP3.96
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.56
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylphenyl)-N-[3-(4-piperidin-1-ylphenyl)propyl]methanesulfonamide
CID 16891200
5-chloro-2-methyl-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]benzenesulfonamide
CID 16890954
1-(2-chlorophenyl)-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]methanesulfonamide
CID 16890761
2,4-dimethyl-N-[3-(4-morpholin-4-ylphenyl)propyl]benzenesulfonamide
CID 16891005
N-[3-[4-(azepan-1-yl)phenyl]propyl]-4-methoxy-3-methylbenzenesulfonamide
CID 16890780
1-(4-methoxyphenyl)-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]methanesulfonamide
CID 16890576
4-methyl-N-[2-(4-piperidin-1-ylphenyl)ethyl]benzenesulfonamide
CID 16891081
4-ethoxy-3-methyl-N-[3-(4-piperidin-1-ylphenyl)propyl]benzenesulfonamide
CID 16891183
4-bromo-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]benzenesulfonamide
CID 16890912
1-(4-methoxyphenyl)-N-[3-(4-morpholin-4-ylphenyl)propyl]methanesulfonamide
CID 16891059
N-[3-(4-pyrrolidin-1-ylphenyl)propyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 16890929
N-[3-(4-pyrrolidin-1-ylphenyl)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 16890918

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]methanesulfonamide?
The IUPAC name of 1-(2,5-dimethylphenyl)-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]methanesulfonamide (CID 16890973) is 1-(2,5-dimethylphenyl)-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]methanesulfonamide.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]methanesulfonamide?
The canonical SMILES for 1-(2,5-dimethylphenyl)-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]methanesulfonamide is Cc1ccc(C)c(CS(=O)(=O)NCCCc2ccc(N3CCCC3)cc2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]methanesulfonamide?
The InChIKey is QFUPMJARYYHRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2S/c1-18-7-8-19(2)21(16-18)17-27(25,26)23-13-5-6-20-9-11-22(12-10-20)24-14-3-4-15-24/h7-12,16,23H,3-6,13-15,17H2,1-2H3.
What are the key properties of 1-(2,5-dimethylphenyl)-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]methanesulfonamide?
1-(2,5-dimethylphenyl)-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]methanesulfonamide has a molecular weight of 386.56 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]methanesulfonamide is sourced from PubChem (CID 16890973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).