3,4-dimethyl-N-[(2R)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]benzenesulfonamide

C24H28N2O2S — CID 8701691

IUPAC3,4-dimethyl-N-[(2R)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@@H](c2cccc3ccccc23)N2CCCC2)cc1C
InChIInChI=1S/C24H28N2O2S/c1-18-12-13-21(16-19(18)2)29(27,28)25-17-24(26-14-5-6-15-26)23-11-7-9-20-8-3-4-10-22(20)23/h3-4,7-13,16,24-25H,5-6,14-15,17H2,1-2H3/t24-/m0/s1
InChIKeyBBFJFMBYSHGKBA-DEOSSOPVSA-N
MW408.57 g/mol
LogP4.57
Rot. Bonds6

About 3,4-dimethyl-N-[(2R)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]benzenesulfonamide

3,4-dimethyl-N-[(2R)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]benzenesulfonamide (PubChem CID 8701691) has the molecular formula C24H28N2O2S and a molecular weight of 408.57 g/mol. Its IUPAC name is 3,4-dimethyl-N-[(2R)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethyl-N-[(2R)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]benzenesulfonamide
PubChem CID8701691
Molecular FormulaC24H28N2O2S
Molecular Weight408.57 g/mol
Exact Mass408.19
IUPAC Name3,4-dimethyl-N-[(2R)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@@H](c2cccc3ccccc23)N2CCCC2)cc1C
InChIInChI=1S/C24H28N2O2S/c1-18-12-13-21(16-19(18)2)29(27,28)25-17-24(26-14-5-6-15-26)23-11-7-9-20-8-3-4-10-22(20)23/h3-4,7-13,16,24-25H,5-6,14-15,17H2,1-2H3/t24-/m0/s1
InChIKeyBBFJFMBYSHGKBA-DEOSSOPVSA-N
XLogP4.57
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[(2R)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]benzenesulfonamide?
The IUPAC name of 3,4-dimethyl-N-[(2R)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]benzenesulfonamide (CID 8701691) is 3,4-dimethyl-N-[(2R)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dimethyl-N-[(2R)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]benzenesulfonamide?
The canonical SMILES for 3,4-dimethyl-N-[(2R)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NC[C@@H](c2cccc3ccccc23)N2CCCC2)cc1C.
What is the InChIKey of 3,4-dimethyl-N-[(2R)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]benzenesulfonamide?
The InChIKey is BBFJFMBYSHGKBA-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H28N2O2S/c1-18-12-13-21(16-19(18)2)29(27,28)25-17-24(26-14-5-6-15-26)23-11-7-9-20-8-3-4-10-22(20)23/h3-4,7-13,16,24-25H,5-6,14-15,17H2,1-2H3/t24-/m0/s1.
What are the key properties of 3,4-dimethyl-N-[(2R)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]benzenesulfonamide?
3,4-dimethyl-N-[(2R)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]benzenesulfonamide has a molecular weight of 408.57 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[(2R)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]benzenesulfonamide is sourced from PubChem (CID 8701691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).