N-(3,4-dichloro-1H-indol-7-yl)-4-[3-(triazol-1-yl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide

C20H18Cl2N6O4S2 — CID 164863913

IUPACN-(3,4-dichloro-1H-indol-7-yl)-4-[3-(triazol-1-yl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide
SMILESO=S(=O)(Nc1ccc(Cl)c2c(Cl)c[nH]c12)c1ccc(S(=O)(=O)N2CCC(n3ccnn3)C2)cc1
InChIInChI=1S/C20H18Cl2N6O4S2/c21-16-5-6-18(20-19(16)17(22)11-23-20)25-33(29,30)14-1-3-15(4-2-14)34(31,32)27-9-7-13(12-27)28-10-8-24-26-28/h1-6,8,10-11,13,23,25H,7,9,12H2
InChIKeyBMYLBZRZKMCIFU-UHFFFAOYSA-N
MW541.44 g/mol
LogP3.50
Rot. Bonds6

About N-(3,4-dichloro-1H-indol-7-yl)-4-[3-(triazol-1-yl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide

N-(3,4-dichloro-1H-indol-7-yl)-4-[3-(triazol-1-yl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide (PubChem CID 164863913) has the molecular formula C20H18Cl2N6O4S2 and a molecular weight of 541.44 g/mol. Its IUPAC name is N-(3,4-dichloro-1H-indol-7-yl)-4-[3-(triazol-1-yl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dichloro-1H-indol-7-yl)-4-[3-(triazol-1-yl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide
PubChem CID164863913
Molecular FormulaC20H18Cl2N6O4S2
Molecular Weight541.44 g/mol
Exact Mass540.02
IUPAC NameN-(3,4-dichloro-1H-indol-7-yl)-4-[3-(triazol-1-yl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide
SMILESO=S(=O)(Nc1ccc(Cl)c2c(Cl)c[nH]c12)c1ccc(S(=O)(=O)N2CCC(n3ccnn3)C2)cc1
InChIInChI=1S/C20H18Cl2N6O4S2/c21-16-5-6-18(20-19(16)17(22)11-23-20)25-33(29,30)14-1-3-15(4-2-14)34(31,32)27-9-7-13(12-27)28-10-8-24-26-28/h1-6,8,10-11,13,23,25H,7,9,12H2
InChIKeyBMYLBZRZKMCIFU-UHFFFAOYSA-N
XLogP3.50
TPSA130.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.44
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]triazole
CID 121151092
1-[(3R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]triazole
CID 99877483
N-(3,4-dichloro-1H-indol-7-yl)-4-piperidin-1-ylsulfinylbenzenesulfonamide
CID 164863600
N-(3,4-dichloro-1H-indol-7-yl)-4-(1-methylpyrazol-4-yl)benzenesulfonamide
CID 164863639
4-(4-aminocyclohexyl)oxy-N-(3,4-dichloro-1H-indol-7-yl)benzenesulfonamide
CID 164877468
N-(3,4-dichloro-1H-indol-7-yl)-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfonylbenzenesulfonamide
CID 164863841
N-(3,4-dichloro-1H-indol-7-yl)-1H-pyrazole-4-sulfonamide
CID 155193461
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-N-(3-cyano-4-methyl-1H-indol-7-yl)benzenesulfonamide
CID 164863649
1-[(3S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidin-3-yl]triazole
CID 99987995
N-(3,4-dichloro-1H-indol-7-yl)-4-[N-ethyl-S-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonimidoyl]benzenesulfonamide
CID 164863565
methyl N-[2-chloro-4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]phenyl]carbamate
CID 164863691
7-[3-(triazol-1-yl)piperidin-1-yl]sulfonyl-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 167926768

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichloro-1H-indol-7-yl)-4-[3-(triazol-1-yl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide?
The IUPAC name of N-(3,4-dichloro-1H-indol-7-yl)-4-[3-(triazol-1-yl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide (CID 164863913) is N-(3,4-dichloro-1H-indol-7-yl)-4-[3-(triazol-1-yl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide.
What is the SMILES notation for N-(3,4-dichloro-1H-indol-7-yl)-4-[3-(triazol-1-yl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide?
The canonical SMILES for N-(3,4-dichloro-1H-indol-7-yl)-4-[3-(triazol-1-yl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide is O=S(=O)(Nc1ccc(Cl)c2c(Cl)c[nH]c12)c1ccc(S(=O)(=O)N2CCC(n3ccnn3)C2)cc1.
What is the InChIKey of N-(3,4-dichloro-1H-indol-7-yl)-4-[3-(triazol-1-yl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide?
The InChIKey is BMYLBZRZKMCIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N6O4S2/c21-16-5-6-18(20-19(16)17(22)11-23-20)25-33(29,30)14-1-3-15(4-2-14)34(31,32)27-9-7-13(12-27)28-10-8-24-26-28/h1-6,8,10-11,13,23,25H,7,9,12H2.
What are the key properties of N-(3,4-dichloro-1H-indol-7-yl)-4-[3-(triazol-1-yl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide?
N-(3,4-dichloro-1H-indol-7-yl)-4-[3-(triazol-1-yl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide has a molecular weight of 541.44 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichloro-1H-indol-7-yl)-4-[3-(triazol-1-yl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide is sourced from PubChem (CID 164863913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).