ethane;3-(1H-indol-2-yl)-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide;molecular hydrogen

C22H31N3O2S — CID 168940317

IUPACethane;3-(1H-indol-2-yl)-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide;molecular hydrogen
SMILESCC.CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(-c2cc3ccccc3[nH]2)c1.[H][H]
InChIInChI=1S/C20H23N3O2S.C2H6.H2/c1-22(2)26(24,25)16-9-10-20(23-11-5-6-12-23)17(14-16)19-13-15-7-3-4-8-18(15)21-19;1-2;/h3-4,7-10,13-14,21H,5-6,11-12H2,1-2H3;1-2H3;1H
InChIKeyOYWWRFMHFDVQTR-UHFFFAOYSA-N
MW401.58 g/mol
LogP4.96
Rot. Bonds4

About ethane;3-(1H-indol-2-yl)-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide;molecular hydrogen

ethane;3-(1H-indol-2-yl)-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide;molecular hydrogen (PubChem CID 168940317) has the molecular formula C22H31N3O2S and a molecular weight of 401.58 g/mol. Its IUPAC name is ethane;3-(1H-indol-2-yl)-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide;molecular hydrogen.

Molecular Properties

Compound Nameethane;3-(1H-indol-2-yl)-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide;molecular hydrogen
PubChem CID168940317
Molecular FormulaC22H31N3O2S
Molecular Weight401.58 g/mol
Exact Mass401.21
IUPAC Nameethane;3-(1H-indol-2-yl)-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide;molecular hydrogen
SMILESCC.CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(-c2cc3ccccc3[nH]2)c1.[H][H]
InChIInChI=1S/C20H23N3O2S.C2H6.H2/c1-22(2)26(24,25)16-9-10-20(23-11-5-6-12-23)17(14-16)19-13-15-7-3-4-8-18(15)21-19;1-2;/h3-4,7-10,13-14,21H,5-6,11-12H2,1-2H3;1-2H3;1H
InChIKeyOYWWRFMHFDVQTR-UHFFFAOYSA-N
XLogP4.96
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1H-indol-2-yl)-N,N-dimethyl-4-(3-oxopyrrolidin-1-yl)benzenesulfonamide
CID 168941261
4-(3-ethynyl-3-hydroxypyrrolidin-1-yl)-3-(1H-indol-2-yl)-N,N-dimethylbenzenesulfonamide
CID 168941246
4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(1H-indol-2-yl)-N,N-dimethylbenzenesulfonamide
CID 168941189
3-(1H-indol-2-yl)-N-methyl-N-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-4-pyrrolidin-1-ylbenzenesulfonamide
CID 168940994
2-[5-(azetidin-1-ylsulfonyl)-2-pyrrolidin-1-ylphenyl]-1H-indole;7-methyl-2,7-diazaspiro[4.4]nonane-2-carbaldehyde;molecular hydrogen
CID 168941210
N-[3-(1H-indol-2-yl)-4-pyrrolidin-1-ylphenyl]sulfanylmethanamine
CID 168940660
2-(2-pyrrolidin-1-yl-5-pyrrolidin-1-ylsulfanylphenyl)-1H-indole
CID 168940531
1-[4-(azetidin-1-ylsulfonyl)-2-(1H-indol-2-yl)phenyl]azetidin-3-ol
CID 168941045
(3S)-1-[2-(1H-indol-2-yl)-4-methylsulfonylphenyl]pyrrolidin-3-ol
CID 168940614
2-[5-(azetidin-1-ylsulfanyl)-2-piperidin-1-ylphenyl]-1H-indole
CID 168941138
N-methyl-3-(6-methyl-1H-indol-2-yl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-pyrrolidin-1-ylbenzenesulfonamide
CID 168940909
(3S)-1-[4-(S-cyclopropyl-N-methylsulfonimidoyl)-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol
CID 176573761

Frequently Asked Questions

What is the IUPAC name of ethane;3-(1H-indol-2-yl)-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide;molecular hydrogen?
The IUPAC name of ethane;3-(1H-indol-2-yl)-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide;molecular hydrogen (CID 168940317) is ethane;3-(1H-indol-2-yl)-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide;molecular hydrogen.
What is the SMILES notation for ethane;3-(1H-indol-2-yl)-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide;molecular hydrogen?
The canonical SMILES for ethane;3-(1H-indol-2-yl)-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide;molecular hydrogen is CC.CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(-c2cc3ccccc3[nH]2)c1.[H][H].
What is the InChIKey of ethane;3-(1H-indol-2-yl)-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide;molecular hydrogen?
The InChIKey is OYWWRFMHFDVQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S.C2H6.H2/c1-22(2)26(24,25)16-9-10-20(23-11-5-6-12-23)17(14-16)19-13-15-7-3-4-8-18(15)21-19;1-2;/h3-4,7-10,13-14,21H,5-6,11-12H2,1-2H3;1-2H3;1H.
What are the key properties of ethane;3-(1H-indol-2-yl)-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide;molecular hydrogen?
ethane;3-(1H-indol-2-yl)-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide;molecular hydrogen has a molecular weight of 401.58 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(1H-indol-2-yl)-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 168940317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).