4-[[1-(benzenesulfonyl)-2-methylindol-4-yl]methyl]piperazine-1-carboxylic acid

C21H23N3O4S — CID 68716797

IUPAC4-[[1-(benzenesulfonyl)-2-methylindol-4-yl]methyl]piperazine-1-carboxylic acid
SMILESCc1cc2c(CN3CCN(C(=O)O)CC3)cccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H23N3O4S/c1-16-14-19-17(15-22-10-12-23(13-11-22)21(25)26)6-5-9-20(19)24(16)29(27,28)18-7-3-2-4-8-18/h2-9,14H,10-13,15H2,1H3,(H,25,26)
InChIKeySPRDMBSTZPQQGT-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.98
Rot. Bonds4

About 4-[[1-(benzenesulfonyl)-2-methylindol-4-yl]methyl]piperazine-1-carboxylic acid

4-[[1-(benzenesulfonyl)-2-methylindol-4-yl]methyl]piperazine-1-carboxylic acid (PubChem CID 68716797) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 4-[[1-(benzenesulfonyl)-2-methylindol-4-yl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(benzenesulfonyl)-2-methylindol-4-yl]methyl]piperazine-1-carboxylic acid
PubChem CID68716797
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name4-[[1-(benzenesulfonyl)-2-methylindol-4-yl]methyl]piperazine-1-carboxylic acid
SMILESCc1cc2c(CN3CCN(C(=O)O)CC3)cccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H23N3O4S/c1-16-14-19-17(15-22-10-12-23(13-11-22)21(25)26)6-5-9-20(19)24(16)29(27,28)18-7-3-2-4-8-18/h2-9,14H,10-13,15H2,1H3,(H,25,26)
InChIKeySPRDMBSTZPQQGT-UHFFFAOYSA-N
XLogP2.98
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(bromomethyl)-2-methyl-1-(4-methylphenyl)sulfonylindole
CID 135323831
1-(benzenesulfonyl)-2-methyl-4-piperazin-1-ylindole;hydrochloride
CID 91448465
[1-(4-fluorophenyl)sulfonyl-4-(pyrrolidin-1-ylmethyl)indol-2-yl] 2,2,2-trifluoroacetate
CID 140523150
[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 34744032
[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone
CID 38991805
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 780102
4-[(1-methylindol-2-yl)methyl]piperazine-1-carboxylic acid
CID 142781838
1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine;oxalic acid
CID 17366969
1-(benzenesulfonyl)-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 10317027
9-(benzenesulfonyl)-4-methylcarbazole
CID 14594808
N-tert-butyl-3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide
CID 8641874
4-[(2-bromo-5-methylphenyl)methyl]piperazine-1-carboxylic acid
CID 141382896

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(benzenesulfonyl)-2-methylindol-4-yl]methyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[[1-(benzenesulfonyl)-2-methylindol-4-yl]methyl]piperazine-1-carboxylic acid (CID 68716797) is 4-[[1-(benzenesulfonyl)-2-methylindol-4-yl]methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(benzenesulfonyl)-2-methylindol-4-yl]methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[[1-(benzenesulfonyl)-2-methylindol-4-yl]methyl]piperazine-1-carboxylic acid is Cc1cc2c(CN3CCN(C(=O)O)CC3)cccc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[[1-(benzenesulfonyl)-2-methylindol-4-yl]methyl]piperazine-1-carboxylic acid?
The InChIKey is SPRDMBSTZPQQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-16-14-19-17(15-22-10-12-23(13-11-22)21(25)26)6-5-9-20(19)24(16)29(27,28)18-7-3-2-4-8-18/h2-9,14H,10-13,15H2,1H3,(H,25,26).
What are the key properties of 4-[[1-(benzenesulfonyl)-2-methylindol-4-yl]methyl]piperazine-1-carboxylic acid?
4-[[1-(benzenesulfonyl)-2-methylindol-4-yl]methyl]piperazine-1-carboxylic acid has a molecular weight of 413.50 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(benzenesulfonyl)-2-methylindol-4-yl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 68716797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).