3-(1H-indol-2-yl)-N-methyl-4-(3-methylsulfonylpyrrolidin-1-yl)-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide

C26H32N4O6S2 — CID 168940223

IUPAC3-(1H-indol-2-yl)-N-methyl-4-(3-methylsulfonylpyrrolidin-1-yl)-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
SMILESCN(CC(=O)N1CCOCC1)S(=O)(=O)c1ccc(N2CCC(S(C)(=O)=O)C2)c(-c2cc3ccccc3[nH]2)c1
InChIInChI=1S/C26H32N4O6S2/c1-28(18-26(31)29-11-13-36-14-12-29)38(34,35)20-7-8-25(30-10-9-21(17-30)37(2,32)33)22(16-20)24-15-19-5-3-4-6-23(19)27-24/h3-8,15-16,21,27H,9-14,17-18H2,1-2H3
InChIKeySIXFEVAHEUBRHB-UHFFFAOYSA-N
MW560.70 g/mol
LogP1.94
Rot. Bonds7

About 3-(1H-indol-2-yl)-N-methyl-4-(3-methylsulfonylpyrrolidin-1-yl)-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide

3-(1H-indol-2-yl)-N-methyl-4-(3-methylsulfonylpyrrolidin-1-yl)-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide (PubChem CID 168940223) has the molecular formula C26H32N4O6S2 and a molecular weight of 560.70 g/mol. Its IUPAC name is 3-(1H-indol-2-yl)-N-methyl-4-(3-methylsulfonylpyrrolidin-1-yl)-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(1H-indol-2-yl)-N-methyl-4-(3-methylsulfonylpyrrolidin-1-yl)-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
PubChem CID168940223
Molecular FormulaC26H32N4O6S2
Molecular Weight560.70 g/mol
Exact Mass560.18
IUPAC Name3-(1H-indol-2-yl)-N-methyl-4-(3-methylsulfonylpyrrolidin-1-yl)-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
SMILESCN(CC(=O)N1CCOCC1)S(=O)(=O)c1ccc(N2CCC(S(C)(=O)=O)C2)c(-c2cc3ccccc3[nH]2)c1
InChIInChI=1S/C26H32N4O6S2/c1-28(18-26(31)29-11-13-36-14-12-29)38(34,35)20-7-8-25(30-10-9-21(17-30)37(2,32)33)22(16-20)24-15-19-5-3-4-6-23(19)27-24/h3-8,15-16,21,27H,9-14,17-18H2,1-2H3
InChIKeySIXFEVAHEUBRHB-UHFFFAOYSA-N
XLogP1.94
TPSA120.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.70
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(3-cyanopyrrolidin-1-yl)-3-(1H-indol-2-yl)-N-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
CID 168941216
N-methyl-3-(6-methyl-1H-indol-2-yl)-N-(2-morpholin-4-yl-2-oxoethyl)-4-pyrrolidin-1-ylbenzenesulfonamide
CID 168940217
4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-3-(6-methyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
CID 168941222
3-(1H-indol-2-yl)-N-methyl-N-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-4-pyrrolidin-1-ylbenzenesulfonamide
CID 168940994
(3S)-1-[2-(1H-indol-2-yl)-4-methylsulfonylphenyl]pyrrolidin-3-ol
CID 168940614
N-[2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-2-oxoethyl]-N-methyl-3-(6-methyl-1H-indol-2-yl)-4-pyrrolidin-1-ylbenzenesulfonamide
CID 168940887
(3S)-1-[4-cyclopropylsulfonyl-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol
CID 168940741
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
3-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonyl-methylamino]-N-methyl-N-(oxetan-3-yl)propanamide
CID 168941105
ethane;3-(1H-indol-2-yl)-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide;molecular hydrogen
CID 168940317
4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(1H-indol-2-yl)-N,N-dimethylbenzenesulfonamide
CID 168941189

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-2-yl)-N-methyl-4-(3-methylsulfonylpyrrolidin-1-yl)-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide?
The IUPAC name of 3-(1H-indol-2-yl)-N-methyl-4-(3-methylsulfonylpyrrolidin-1-yl)-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide (CID 168940223) is 3-(1H-indol-2-yl)-N-methyl-4-(3-methylsulfonylpyrrolidin-1-yl)-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide.
What is the SMILES notation for 3-(1H-indol-2-yl)-N-methyl-4-(3-methylsulfonylpyrrolidin-1-yl)-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide?
The canonical SMILES for 3-(1H-indol-2-yl)-N-methyl-4-(3-methylsulfonylpyrrolidin-1-yl)-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide is CN(CC(=O)N1CCOCC1)S(=O)(=O)c1ccc(N2CCC(S(C)(=O)=O)C2)c(-c2cc3ccccc3[nH]2)c1.
What is the InChIKey of 3-(1H-indol-2-yl)-N-methyl-4-(3-methylsulfonylpyrrolidin-1-yl)-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide?
The InChIKey is SIXFEVAHEUBRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O6S2/c1-28(18-26(31)29-11-13-36-14-12-29)38(34,35)20-7-8-25(30-10-9-21(17-30)37(2,32)33)22(16-20)24-15-19-5-3-4-6-23(19)27-24/h3-8,15-16,21,27H,9-14,17-18H2,1-2H3.
What are the key properties of 3-(1H-indol-2-yl)-N-methyl-4-(3-methylsulfonylpyrrolidin-1-yl)-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide?
3-(1H-indol-2-yl)-N-methyl-4-(3-methylsulfonylpyrrolidin-1-yl)-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide has a molecular weight of 560.70 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-2-yl)-N-methyl-4-(3-methylsulfonylpyrrolidin-1-yl)-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide is sourced from PubChem (CID 168940223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).