4-[4-(1H-indol-3-yl)piperidin-1-yl]-3-methylsulfonylbenzenesulfonamide

C20H23N3O4S2 — CID 56578901

IUPAC4-[4-(1H-indol-3-yl)piperidin-1-yl]-3-methylsulfonylbenzenesulfonamide
SMILESCS(=O)(=O)c1cc(S(N)(=O)=O)ccc1N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C20H23N3O4S2/c1-28(24,25)20-12-15(29(21,26)27)6-7-19(20)23-10-8-14(9-11-23)17-13-22-18-5-3-2-4-16(17)18/h2-7,12-14,22H,8-11H2,1H3,(H2,21,26,27)
InChIKeyZEWHSKKJLHTDFX-UHFFFAOYSA-N
MW433.56 g/mol
LogP2.60
Rot. Bonds4

About 4-[4-(1H-indol-3-yl)piperidin-1-yl]-3-methylsulfonylbenzenesulfonamide

4-[4-(1H-indol-3-yl)piperidin-1-yl]-3-methylsulfonylbenzenesulfonamide (PubChem CID 56578901) has the molecular formula C20H23N3O4S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 4-[4-(1H-indol-3-yl)piperidin-1-yl]-3-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-(1H-indol-3-yl)piperidin-1-yl]-3-methylsulfonylbenzenesulfonamide
PubChem CID56578901
Molecular FormulaC20H23N3O4S2
Molecular Weight433.56 g/mol
Exact Mass433.11
IUPAC Name4-[4-(1H-indol-3-yl)piperidin-1-yl]-3-methylsulfonylbenzenesulfonamide
SMILESCS(=O)(=O)c1cc(S(N)(=O)=O)ccc1N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C20H23N3O4S2/c1-28(24,25)20-12-15(29(21,26)27)6-7-19(20)23-10-8-14(9-11-23)17-13-22-18-5-3-2-4-16(17)18/h2-7,12-14,22H,8-11H2,1H3,(H2,21,26,27)
InChIKeyZEWHSKKJLHTDFX-UHFFFAOYSA-N
XLogP2.60
TPSA113.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(1H-indol-3-yl)piperidin-1-yl]-5-nitrobenzenesulfonamide
CID 134045208
3-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]-1H-indole
CID 134045206
3-[1-(2-methylphenyl)piperidin-4-yl]-1H-indole
CID 91802123
3-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-N,N-dimethyl-4-morpholin-4-ylbenzenesulfonamide
CID 55527467
1-[2,4-bis(methylsulfonyl)phenyl]piperidin-4-ol
CID 22109063
3-(1-methylpiperidin-4-yl)-1H-indole;dihydrochloride
CID 174560357
4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-N-methylbenzenesulfonamide
CID 24599133
3-[1-[2-(difluoromethylsulfonyl)phenyl]piperidin-4-yl]-5-methoxy-1H-indole
CID 133298637
4-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-methylsulfonylbenzenesulfonamide
CID 56578839
3-[1-(benzenesulfonyl)pyrrolidin-3-yl]-1H-indole
CID 110711055
3-[1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-indole
CID 55988843
3-(1-butylsulfonylpiperidin-4-yl)-1H-indole
CID 84562582

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1H-indol-3-yl)piperidin-1-yl]-3-methylsulfonylbenzenesulfonamide?
The IUPAC name of 4-[4-(1H-indol-3-yl)piperidin-1-yl]-3-methylsulfonylbenzenesulfonamide (CID 56578901) is 4-[4-(1H-indol-3-yl)piperidin-1-yl]-3-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for 4-[4-(1H-indol-3-yl)piperidin-1-yl]-3-methylsulfonylbenzenesulfonamide?
The canonical SMILES for 4-[4-(1H-indol-3-yl)piperidin-1-yl]-3-methylsulfonylbenzenesulfonamide is CS(=O)(=O)c1cc(S(N)(=O)=O)ccc1N1CCC(c2c[nH]c3ccccc23)CC1.
What is the InChIKey of 4-[4-(1H-indol-3-yl)piperidin-1-yl]-3-methylsulfonylbenzenesulfonamide?
The InChIKey is ZEWHSKKJLHTDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S2/c1-28(24,25)20-12-15(29(21,26)27)6-7-19(20)23-10-8-14(9-11-23)17-13-22-18-5-3-2-4-16(17)18/h2-7,12-14,22H,8-11H2,1H3,(H2,21,26,27).
What are the key properties of 4-[4-(1H-indol-3-yl)piperidin-1-yl]-3-methylsulfonylbenzenesulfonamide?
4-[4-(1H-indol-3-yl)piperidin-1-yl]-3-methylsulfonylbenzenesulfonamide has a molecular weight of 433.56 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1H-indol-3-yl)piperidin-1-yl]-3-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 56578901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).