4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(1H-indol-2-yl)-N,N-dimethylbenzenesulfonamide

C21H25N3O3S — CID 168941189

IUPAC4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(1H-indol-2-yl)-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(N2CCC[C@H]2CO)c(-c2cc3ccccc3[nH]2)c1
InChIInChI=1S/C21H25N3O3S/c1-23(2)28(26,27)17-9-10-21(24-11-5-7-16(24)14-25)18(13-17)20-12-15-6-3-4-8-19(15)22-20/h3-4,6,8-10,12-13,16,22,25H,5,7,11,14H2,1-2H3/t16-/m0/s1
InChIKeyHTLDGAHVNIMTOG-INIZCTEOSA-N
MW399.52 g/mol
LogP3.05
Rot. Bonds5

About 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(1H-indol-2-yl)-N,N-dimethylbenzenesulfonamide

4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(1H-indol-2-yl)-N,N-dimethylbenzenesulfonamide (PubChem CID 168941189) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(1H-indol-2-yl)-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(1H-indol-2-yl)-N,N-dimethylbenzenesulfonamide
PubChem CID168941189
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(1H-indol-2-yl)-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(N2CCC[C@H]2CO)c(-c2cc3ccccc3[nH]2)c1
InChIInChI=1S/C21H25N3O3S/c1-23(2)28(26,27)17-9-10-21(24-11-5-7-16(24)14-25)18(13-17)20-12-15-6-3-4-8-19(15)22-20/h3-4,6,8-10,12-13,16,22,25H,5,7,11,14H2,1-2H3/t16-/m0/s1
InChIKeyHTLDGAHVNIMTOG-INIZCTEOSA-N
XLogP3.05
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(1H-indol-2-yl)-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(1H-indol-2-yl)-N,N-dimethylbenzenesulfonamide (CID 168941189) is 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(1H-indol-2-yl)-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(1H-indol-2-yl)-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(1H-indol-2-yl)-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(N2CCC[C@H]2CO)c(-c2cc3ccccc3[nH]2)c1.
What is the InChIKey of 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(1H-indol-2-yl)-N,N-dimethylbenzenesulfonamide?
The InChIKey is HTLDGAHVNIMTOG-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-23(2)28(26,27)17-9-10-21(24-11-5-7-16(24)14-25)18(13-17)20-12-15-6-3-4-8-19(15)22-20/h3-4,6,8-10,12-13,16,22,25H,5,7,11,14H2,1-2H3/t16-/m0/s1.
What are the key properties of 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(1H-indol-2-yl)-N,N-dimethylbenzenesulfonamide?
4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(1H-indol-2-yl)-N,N-dimethylbenzenesulfonamide has a molecular weight of 399.52 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(1H-indol-2-yl)-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 168941189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).