5-chloro-2-methyl-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]benzenesulfonamide

C20H25ClN2O2S — CID 16890954

IUPAC5-chloro-2-methyl-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]benzenesulfonamide
SMILESCc1ccc(Cl)cc1S(=O)(=O)NCCCc1ccc(N2CCCC2)cc1
InChIInChI=1S/C20H25ClN2O2S/c1-16-6-9-18(21)15-20(16)26(24,25)22-12-4-5-17-7-10-19(11-8-17)23-13-2-3-14-23/h6-11,15,22H,2-5,12-14H2,1H3
InChIKeyHGTVVNMIICHHEH-UHFFFAOYSA-N
MW392.95 g/mol
LogP4.16
Rot. Bonds7

About 5-chloro-2-methyl-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]benzenesulfonamide

5-chloro-2-methyl-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]benzenesulfonamide (PubChem CID 16890954) has the molecular formula C20H25ClN2O2S and a molecular weight of 392.95 g/mol. Its IUPAC name is 5-chloro-2-methyl-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-methyl-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]benzenesulfonamide
PubChem CID16890954
Molecular FormulaC20H25ClN2O2S
Molecular Weight392.95 g/mol
Exact Mass392.13
IUPAC Name5-chloro-2-methyl-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]benzenesulfonamide
SMILESCc1ccc(Cl)cc1S(=O)(=O)NCCCc1ccc(N2CCCC2)cc1
InChIInChI=1S/C20H25ClN2O2S/c1-16-6-9-18(21)15-20(16)26(24,25)22-12-4-5-17-7-10-19(11-8-17)23-13-2-3-14-23/h6-11,15,22H,2-5,12-14H2,1H3
InChIKeyHGTVVNMIICHHEH-UHFFFAOYSA-N
XLogP4.16
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.95
LogP ≤ 54.16
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-(2,5-dimethylphenyl)-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]methanesulfonamide
CID 16890973
4-chloro-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]benzenesulfonamide
CID 16890704
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
5-chloro-2-methyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 42267469
1-(4-methylphenyl)-N-[3-(4-piperidin-1-ylphenyl)propyl]methanesulfonamide
CID 16891200
4-bromo-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]benzenesulfonamide
CID 16890912
4-ethoxy-3-methyl-N-[3-(4-piperidin-1-ylphenyl)propyl]benzenesulfonamide
CID 16891183
N-[3-(4-pyrrolidin-1-ylphenyl)propyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 16890929
N-[2-[4-(azepan-1-yl)phenyl]ethyl]-3-chlorobenzenesulfonamide
CID 16890345
5-chloro-2-methoxy-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzenesulfonamide
CID 16890316
3-fluoro-4-methoxy-N-[3-(4-piperidin-1-ylphenyl)propyl]benzenesulfonamide
CID 16891167

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]benzenesulfonamide?
The IUPAC name of 5-chloro-2-methyl-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]benzenesulfonamide (CID 16890954) is 5-chloro-2-methyl-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-methyl-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]benzenesulfonamide?
The canonical SMILES for 5-chloro-2-methyl-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]benzenesulfonamide is Cc1ccc(Cl)cc1S(=O)(=O)NCCCc1ccc(N2CCCC2)cc1.
What is the InChIKey of 5-chloro-2-methyl-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]benzenesulfonamide?
The InChIKey is HGTVVNMIICHHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O2S/c1-16-6-9-18(21)15-20(16)26(24,25)22-12-4-5-17-7-10-19(11-8-17)23-13-2-3-14-23/h6-11,15,22H,2-5,12-14H2,1H3.
What are the key properties of 5-chloro-2-methyl-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]benzenesulfonamide?
5-chloro-2-methyl-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]benzenesulfonamide has a molecular weight of 392.95 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]benzenesulfonamide is sourced from PubChem (CID 16890954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).