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

C26H29N5O4S — CID 168941216

IUPAC4-(3-cyanopyrrolidin-1-yl)-3-(1H-indol-2-yl)-N-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
SMILESCN(CC(=O)N1CCOCC1)S(=O)(=O)c1ccc(N2CCC(C#N)C2)c(-c2cc3ccccc3[nH]2)c1
InChIInChI=1S/C26H29N5O4S/c1-29(18-26(32)30-10-12-35-13-11-30)36(33,34)21-6-7-25(31-9-8-19(16-27)17-31)22(15-21)24-14-20-4-2-3-5-23(20)28-24/h2-7,14-15,19,28H,8-13,17-18H2,1H3
InChIKeyLAMCGPMVIWJVEB-UHFFFAOYSA-N
MW507.62 g/mol
LogP2.66
Rot. Bonds6

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

4-(3-cyanopyrrolidin-1-yl)-3-(1H-indol-2-yl)-N-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide (PubChem CID 168941216) has the molecular formula C26H29N5O4S and a molecular weight of 507.62 g/mol. Its IUPAC name is 4-(3-cyanopyrrolidin-1-yl)-3-(1H-indol-2-yl)-N-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(3-cyanopyrrolidin-1-yl)-3-(1H-indol-2-yl)-N-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
PubChem CID168941216
Molecular FormulaC26H29N5O4S
Molecular Weight507.62 g/mol
Exact Mass507.19
IUPAC Name4-(3-cyanopyrrolidin-1-yl)-3-(1H-indol-2-yl)-N-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
SMILESCN(CC(=O)N1CCOCC1)S(=O)(=O)c1ccc(N2CCC(C#N)C2)c(-c2cc3ccccc3[nH]2)c1
InChIInChI=1S/C26H29N5O4S/c1-29(18-26(32)30-10-12-35-13-11-30)36(33,34)21-6-7-25(31-9-8-19(16-27)17-31)22(15-21)24-14-20-4-2-3-5-23(20)28-24/h2-7,14-15,19,28H,8-13,17-18H2,1H3
InChIKeyLAMCGPMVIWJVEB-UHFFFAOYSA-N
XLogP2.66
TPSA109.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.62
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1H-indol-2-yl)-N-methyl-4-(3-methylsulfonylpyrrolidin-1-yl)-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
CID 168940223
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
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
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-[2-(1H-indol-2-yl)-4-methylsulfonylphenyl]pyrrolidin-3-ol
CID 168940614
[(1R,2S,5S)-3-[4-(azetidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonyl-3-azabicyclo[3.2.0]hept-6-yn-2-yl]-morpholin-4-ylmethanone
CID 168940573
(3S)-1-[4-(S-cyclopropyl-N-methylsulfonimidoyl)-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol
CID 176573761
ethane;3-(1H-indol-2-yl)-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide;molecular hydrogen
CID 168940317
3-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonyl-methylamino]-N-methyl-N-(oxetan-3-yl)propanamide
CID 168941105
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 4-(3-cyanopyrrolidin-1-yl)-3-(1H-indol-2-yl)-N-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide?
The IUPAC name of 4-(3-cyanopyrrolidin-1-yl)-3-(1H-indol-2-yl)-N-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide (CID 168941216) is 4-(3-cyanopyrrolidin-1-yl)-3-(1H-indol-2-yl)-N-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide.
What is the SMILES notation for 4-(3-cyanopyrrolidin-1-yl)-3-(1H-indol-2-yl)-N-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide?
The canonical SMILES for 4-(3-cyanopyrrolidin-1-yl)-3-(1H-indol-2-yl)-N-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide is CN(CC(=O)N1CCOCC1)S(=O)(=O)c1ccc(N2CCC(C#N)C2)c(-c2cc3ccccc3[nH]2)c1.
What is the InChIKey of 4-(3-cyanopyrrolidin-1-yl)-3-(1H-indol-2-yl)-N-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide?
The InChIKey is LAMCGPMVIWJVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4S/c1-29(18-26(32)30-10-12-35-13-11-30)36(33,34)21-6-7-25(31-9-8-19(16-27)17-31)22(15-21)24-14-20-4-2-3-5-23(20)28-24/h2-7,14-15,19,28H,8-13,17-18H2,1H3.
What are the key properties of 4-(3-cyanopyrrolidin-1-yl)-3-(1H-indol-2-yl)-N-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide?
4-(3-cyanopyrrolidin-1-yl)-3-(1H-indol-2-yl)-N-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide has a molecular weight of 507.62 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyanopyrrolidin-1-yl)-3-(1H-indol-2-yl)-N-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide is sourced from PubChem (CID 168941216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).