2,5-dimethyl-N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ium-1-ylethyl]benzenesulfonamide

C24H29N2O2S+ — CID 8701703

IUPAC2,5-dimethyl-N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ium-1-ylethyl]benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NC[C@H](c2cccc3ccccc23)[NH+]2CCCC2)c1
InChIInChI=1S/C24H28N2O2S/c1-18-12-13-19(2)24(16-18)29(27,28)25-17-23(26-14-5-6-15-26)22-11-7-9-20-8-3-4-10-21(20)22/h3-4,7-13,16,23,25H,5-6,14-15,17H2,1-2H3/p+1/t23-/m1/s1
InChIKeyXNPQYCSKUJPKBC-HSZRJFAPSA-O
MW409.58 g/mol
LogP3.15
Rot. Bonds6

About 2,5-dimethyl-N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ium-1-ylethyl]benzenesulfonamide

2,5-dimethyl-N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ium-1-ylethyl]benzenesulfonamide (PubChem CID 8701703) has the molecular formula C24H29N2O2S+ and a molecular weight of 409.58 g/mol. Its IUPAC name is 2,5-dimethyl-N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ium-1-ylethyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dimethyl-N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ium-1-ylethyl]benzenesulfonamide
PubChem CID8701703
Molecular FormulaC24H29N2O2S+
Molecular Weight409.58 g/mol
Exact Mass409.19
IUPAC Name2,5-dimethyl-N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ium-1-ylethyl]benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NC[C@H](c2cccc3ccccc23)[NH+]2CCCC2)c1
InChIInChI=1S/C24H28N2O2S/c1-18-12-13-19(2)24(16-18)29(27,28)25-17-23(26-14-5-6-15-26)22-11-7-9-20-8-3-4-10-21(20)22/h3-4,7-13,16,23,25H,5-6,14-15,17H2,1-2H3/p+1/t23-/m1/s1
InChIKeyXNPQYCSKUJPKBC-HSZRJFAPSA-O
XLogP3.15
TPSA50.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.58
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ium-1-ylethyl]benzenesulfonamide?
The IUPAC name of 2,5-dimethyl-N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ium-1-ylethyl]benzenesulfonamide (CID 8701703) is 2,5-dimethyl-N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ium-1-ylethyl]benzenesulfonamide.
What is the SMILES notation for 2,5-dimethyl-N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ium-1-ylethyl]benzenesulfonamide?
The canonical SMILES for 2,5-dimethyl-N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ium-1-ylethyl]benzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)NC[C@H](c2cccc3ccccc23)[NH+]2CCCC2)c1.
What is the InChIKey of 2,5-dimethyl-N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ium-1-ylethyl]benzenesulfonamide?
The InChIKey is XNPQYCSKUJPKBC-HSZRJFAPSA-O. The full InChI is InChI=1S/C24H28N2O2S/c1-18-12-13-19(2)24(16-18)29(27,28)25-17-23(26-14-5-6-15-26)22-11-7-9-20-8-3-4-10-21(20)22/h3-4,7-13,16,23,25H,5-6,14-15,17H2,1-2H3/p+1/t23-/m1/s1.
What are the key properties of 2,5-dimethyl-N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ium-1-ylethyl]benzenesulfonamide?
2,5-dimethyl-N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ium-1-ylethyl]benzenesulfonamide has a molecular weight of 409.58 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ium-1-ylethyl]benzenesulfonamide is sourced from PubChem (CID 8701703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).