3-[1-(4-chlorophenyl)sulfanyl-2-methylindolizine-3-carbonyl]-N,N-diethylbenzenesulfonamide

C26H25ClN2O3S2 — CID 2316692

IUPAC3-[1-(4-chlorophenyl)sulfanyl-2-methylindolizine-3-carbonyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)c2c(C)c(Sc3ccc(Cl)cc3)c3ccccn23)c1
InChIInChI=1S/C26H25ClN2O3S2/c1-4-28(5-2)34(31,32)22-10-8-9-19(17-22)25(30)24-18(3)26(23-11-6-7-16-29(23)24)33-21-14-12-20(27)13-15-21/h6-17H,4-5H2,1-3H3
InChIKeyDHTPQADNXMUULL-UHFFFAOYSA-N
MW513.08 g/mol
LogP6.31
Rot. Bonds8

About 3-[1-(4-chlorophenyl)sulfanyl-2-methylindolizine-3-carbonyl]-N,N-diethylbenzenesulfonamide

3-[1-(4-chlorophenyl)sulfanyl-2-methylindolizine-3-carbonyl]-N,N-diethylbenzenesulfonamide (PubChem CID 2316692) has the molecular formula C26H25ClN2O3S2 and a molecular weight of 513.08 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)sulfanyl-2-methylindolizine-3-carbonyl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)sulfanyl-2-methylindolizine-3-carbonyl]-N,N-diethylbenzenesulfonamide
PubChem CID2316692
Molecular FormulaC26H25ClN2O3S2
Molecular Weight513.08 g/mol
Exact Mass512.10
IUPAC Name3-[1-(4-chlorophenyl)sulfanyl-2-methylindolizine-3-carbonyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)c2c(C)c(Sc3ccc(Cl)cc3)c3ccccn23)c1
InChIInChI=1S/C26H25ClN2O3S2/c1-4-28(5-2)34(31,32)22-10-8-9-19(17-22)25(30)24-18(3)26(23-11-6-7-16-29(23)24)33-21-14-12-20(27)13-15-21/h6-17H,4-5H2,1-3H3
InChIKeyDHTPQADNXMUULL-UHFFFAOYSA-N
XLogP6.31
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.08
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)sulfanyl-2-methylindolizine-3-carbonyl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 3-[1-(4-chlorophenyl)sulfanyl-2-methylindolizine-3-carbonyl]-N,N-diethylbenzenesulfonamide (CID 2316692) is 3-[1-(4-chlorophenyl)sulfanyl-2-methylindolizine-3-carbonyl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 3-[1-(4-chlorophenyl)sulfanyl-2-methylindolizine-3-carbonyl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 3-[1-(4-chlorophenyl)sulfanyl-2-methylindolizine-3-carbonyl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(C(=O)c2c(C)c(Sc3ccc(Cl)cc3)c3ccccn23)c1.
What is the InChIKey of 3-[1-(4-chlorophenyl)sulfanyl-2-methylindolizine-3-carbonyl]-N,N-diethylbenzenesulfonamide?
The InChIKey is DHTPQADNXMUULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O3S2/c1-4-28(5-2)34(31,32)22-10-8-9-19(17-22)25(30)24-18(3)26(23-11-6-7-16-29(23)24)33-21-14-12-20(27)13-15-21/h6-17H,4-5H2,1-3H3.
What are the key properties of 3-[1-(4-chlorophenyl)sulfanyl-2-methylindolizine-3-carbonyl]-N,N-diethylbenzenesulfonamide?
3-[1-(4-chlorophenyl)sulfanyl-2-methylindolizine-3-carbonyl]-N,N-diethylbenzenesulfonamide has a molecular weight of 513.08 g/mol, XLogP of 6.31, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)sulfanyl-2-methylindolizine-3-carbonyl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 2316692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).