tert-butyl 4-[[1-(2-chlorophenyl)sulfonyl-3-(difluoromethyl)indol-4-yl]amino]piperidine-1-carboxylate

C25H28ClF2N3O4S — CID 126740503

IUPACtert-butyl 4-[[1-(2-chlorophenyl)sulfonyl-3-(difluoromethyl)indol-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cccc3c2c(C(F)F)cn3S(=O)(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C25H28ClF2N3O4S/c1-25(2,3)35-24(32)30-13-11-16(12-14-30)29-19-8-6-9-20-22(19)17(23(27)28)15-31(20)36(33,34)21-10-5-4-7-18(21)26/h4-10,15-16,23,29H,11-14H2,1-3H3
InChIKeyVBDUXFKBSYBLCH-UHFFFAOYSA-N
MW540.03 g/mol
LogP6.28
Rot. Bonds5

About tert-butyl 4-[[1-(2-chlorophenyl)sulfonyl-3-(difluoromethyl)indol-4-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[1-(2-chlorophenyl)sulfonyl-3-(difluoromethyl)indol-4-yl]amino]piperidine-1-carboxylate (PubChem CID 126740503) has the molecular formula C25H28ClF2N3O4S and a molecular weight of 540.03 g/mol. Its IUPAC name is tert-butyl 4-[[1-(2-chlorophenyl)sulfonyl-3-(difluoromethyl)indol-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-(2-chlorophenyl)sulfonyl-3-(difluoromethyl)indol-4-yl]amino]piperidine-1-carboxylate
PubChem CID126740503
Molecular FormulaC25H28ClF2N3O4S
Molecular Weight540.03 g/mol
Exact Mass539.15
IUPAC Nametert-butyl 4-[[1-(2-chlorophenyl)sulfonyl-3-(difluoromethyl)indol-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cccc3c2c(C(F)F)cn3S(=O)(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C25H28ClF2N3O4S/c1-25(2,3)35-24(32)30-13-11-16(12-14-30)29-19-8-6-9-20-22(19)17(23(27)28)15-31(20)36(33,34)21-10-5-4-7-18(21)26/h4-10,15-16,23,29H,11-14H2,1-3H3
InChIKeyVBDUXFKBSYBLCH-UHFFFAOYSA-N
XLogP6.28
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.03
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-(difluoromethyl)indol-4-yl]amino]piperidine-1-carboxylate
CID 118648101
4-[[3-(difluoromethyl)-1-(4-methoxyphenyl)sulfonylindol-4-yl]amino]piperidine-1-carboxylic acid
CID 126740556
1-(2-chlorophenyl)sulfonyl-3-(difluoromethyl)-4-piperidin-1-ylindole
CID 158620437
tert-butyl 4-[(2,3-dichlorophenyl)sulfonylamino]piperidine-1-carboxylate
CID 24953157
tert-butyl 4-[2-(1-hydroxyethyl)anilino]piperidine-1-carboxylate
CID 57248020
tert-butyl 4-(3-chloro-2-nitroanilino)piperidine-1-carboxylate
CID 130431417
tert-butyl 4-[[1-(3-chlorophenyl)sulfonylindol-4-yl]amino]piperidine-1-carboxylate
CID 25221710
1-(4-chlorophenyl)sulfonyl-3-(difluoromethyl)-N-piperidin-4-ylindol-4-amine
CID 118654347
tert-butyl 4-[[2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 55987776
2-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]benzoic acid
CID 59006330
tert-butyl 4-(3-fluoro-2-pyrrolidin-1-ylanilino)piperidine-1-carboxylate
CID 168514201

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-(2-chlorophenyl)sulfonyl-3-(difluoromethyl)indol-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-(2-chlorophenyl)sulfonyl-3-(difluoromethyl)indol-4-yl]amino]piperidine-1-carboxylate (CID 126740503) is tert-butyl 4-[[1-(2-chlorophenyl)sulfonyl-3-(difluoromethyl)indol-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-(2-chlorophenyl)sulfonyl-3-(difluoromethyl)indol-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-(2-chlorophenyl)sulfonyl-3-(difluoromethyl)indol-4-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2cccc3c2c(C(F)F)cn3S(=O)(=O)c2ccccc2Cl)CC1.
What is the InChIKey of tert-butyl 4-[[1-(2-chlorophenyl)sulfonyl-3-(difluoromethyl)indol-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is VBDUXFKBSYBLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClF2N3O4S/c1-25(2,3)35-24(32)30-13-11-16(12-14-30)29-19-8-6-9-20-22(19)17(23(27)28)15-31(20)36(33,34)21-10-5-4-7-18(21)26/h4-10,15-16,23,29H,11-14H2,1-3H3.
What are the key properties of tert-butyl 4-[[1-(2-chlorophenyl)sulfonyl-3-(difluoromethyl)indol-4-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[1-(2-chlorophenyl)sulfonyl-3-(difluoromethyl)indol-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 540.03 g/mol, XLogP of 6.28, 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-(2-chlorophenyl)sulfonyl-3-(difluoromethyl)indol-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 126740503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).