tert-butyl 4-[[1-(3-bromophenyl)sulfonyl-3-(difluoromethyl)indol-4-yl]amino]piperidine-1-carboxylate

C25H28BrF2N3O4S — CID 118648101

IUPACtert-butyl 4-[[1-(3-bromophenyl)sulfonyl-3-(difluoromethyl)indol-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cccc3c2c(C(F)F)cn3S(=O)(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C25H28BrF2N3O4S/c1-25(2,3)35-24(32)30-12-10-17(11-13-30)29-20-8-5-9-21-22(20)19(23(27)28)15-31(21)36(33,34)18-7-4-6-16(26)14-18/h4-9,14-15,17,23,29H,10-13H2,1-3H3
InChIKeyCCISSPBVJSOZMC-UHFFFAOYSA-N
MW584.48 g/mol
LogP6.39
Rot. Bonds5

About tert-butyl 4-[[1-(3-bromophenyl)sulfonyl-3-(difluoromethyl)indol-4-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[1-(3-bromophenyl)sulfonyl-3-(difluoromethyl)indol-4-yl]amino]piperidine-1-carboxylate (PubChem CID 118648101) has the molecular formula C25H28BrF2N3O4S and a molecular weight of 584.48 g/mol. Its IUPAC name is tert-butyl 4-[[1-(3-bromophenyl)sulfonyl-3-(difluoromethyl)indol-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-(3-bromophenyl)sulfonyl-3-(difluoromethyl)indol-4-yl]amino]piperidine-1-carboxylate
PubChem CID118648101
Molecular FormulaC25H28BrF2N3O4S
Molecular Weight584.48 g/mol
Exact Mass583.10
IUPAC Nametert-butyl 4-[[1-(3-bromophenyl)sulfonyl-3-(difluoromethyl)indol-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cccc3c2c(C(F)F)cn3S(=O)(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C25H28BrF2N3O4S/c1-25(2,3)35-24(32)30-12-10-17(11-13-30)29-20-8-5-9-21-22(20)19(23(27)28)15-31(21)36(33,34)18-7-4-6-16(26)14-18/h4-9,14-15,17,23,29H,10-13H2,1-3H3
InChIKeyCCISSPBVJSOZMC-UHFFFAOYSA-N
XLogP6.39
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.48
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[1-(3-bromophenyl)sulfonyl-3-(difluoromethyl)indol-4-yl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[1-(2-chlorophenyl)sulfonyl-3-(difluoromethyl)indol-4-yl]amino]piperidine-1-carboxylate
CID 126740503
4-[[3-(difluoromethyl)-1-(4-methoxyphenyl)sulfonylindol-4-yl]amino]piperidine-1-carboxylic acid
CID 126740556
3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-N-piperidin-4-ylindol-4-amine
CID 126754773
tert-butyl 4-[[1-(3-chlorophenyl)sulfonylindol-4-yl]amino]piperidine-1-carboxylate
CID 25221710
4-[[1-(2-chlorophenyl)sulfonyl-3-(difluoromethyl)indol-4-yl]amino]piperidine-1-carboxylic acid
CID 126740569
tert-butyl 4-[1-(3-bromophenyl)sulfonyl-3-formylindol-5-yl]piperazine-1-carboxylate
CID 118648052
1-(4-chlorophenyl)sulfonyl-3-(difluoromethyl)-N-piperidin-4-ylindol-4-amine
CID 118654347
tert-butyl (3S)-4-(3-bromophenyl)sulfonyl-3-methylpiperazine-1-carboxylate
CID 67044958
tert-butyl 4-(4-bromo-2-fluoroanilino)azepane-1-carboxylate
CID 103980424
tert-butyl 4-[2-(1-hydroxyethyl)anilino]piperidine-1-carboxylate
CID 57248020
tert-butyl N-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]carbamate
CID 164556892
tert-butyl 4-[2-bromo-5-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 114042668

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-(3-bromophenyl)sulfonyl-3-(difluoromethyl)indol-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-(3-bromophenyl)sulfonyl-3-(difluoromethyl)indol-4-yl]amino]piperidine-1-carboxylate (CID 118648101) is tert-butyl 4-[[1-(3-bromophenyl)sulfonyl-3-(difluoromethyl)indol-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-(3-bromophenyl)sulfonyl-3-(difluoromethyl)indol-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-(3-bromophenyl)sulfonyl-3-(difluoromethyl)indol-4-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2cccc3c2c(C(F)F)cn3S(=O)(=O)c2cccc(Br)c2)CC1.
What is the InChIKey of tert-butyl 4-[[1-(3-bromophenyl)sulfonyl-3-(difluoromethyl)indol-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is CCISSPBVJSOZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrF2N3O4S/c1-25(2,3)35-24(32)30-12-10-17(11-13-30)29-20-8-5-9-21-22(20)19(23(27)28)15-31(21)36(33,34)18-7-4-6-16(26)14-18/h4-9,14-15,17,23,29H,10-13H2,1-3H3.
What are the key properties of tert-butyl 4-[[1-(3-bromophenyl)sulfonyl-3-(difluoromethyl)indol-4-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[1-(3-bromophenyl)sulfonyl-3-(difluoromethyl)indol-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 584.48 g/mol, XLogP of 6.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-(3-bromophenyl)sulfonyl-3-(difluoromethyl)indol-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 118648101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).