tert-butyl 4-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]piperidine-1-carboxylate

C22H32FN3O5S — CID 55984768

IUPACtert-butyl 4-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)CC1
InChIInChI=1S/C22H32FN3O5S/c1-22(2,3)31-21(28)25-13-9-17(10-14-25)24-20(27)16-7-8-18(23)19(15-16)32(29,30)26-11-5-4-6-12-26/h7-8,15,17H,4-6,9-14H2,1-3H3,(H,24,27)
InChIKeyZHYYTIQLHYVFDS-UHFFFAOYSA-N
MW469.58 g/mol
LogP3.13
Rot. Bonds4

About tert-butyl 4-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]piperidine-1-carboxylate

tert-butyl 4-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]piperidine-1-carboxylate (PubChem CID 55984768) has the molecular formula C22H32FN3O5S and a molecular weight of 469.58 g/mol. Its IUPAC name is tert-butyl 4-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]piperidine-1-carboxylate
PubChem CID55984768
Molecular FormulaC22H32FN3O5S
Molecular Weight469.58 g/mol
Exact Mass469.20
IUPAC Nametert-butyl 4-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)CC1
InChIInChI=1S/C22H32FN3O5S/c1-22(2,3)31-21(28)25-13-9-17(10-14-25)24-20(27)16-7-8-18(23)19(15-16)32(29,30)26-11-5-4-6-12-26/h7-8,15,17H,4-6,9-14H2,1-3H3,(H,24,27)
InChIKeyZHYYTIQLHYVFDS-UHFFFAOYSA-N
XLogP3.13
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid
CID 45328397
4-fluoro-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 56568816
N-cyclopentyl-4-fluoro-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 27241165
tert-butyl 4-[(3-fluorobenzoyl)amino]piperidine-1-carboxylate
CID 53255515
N-cyclopropyl-4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzamide
CID 27005624
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]benzoic acid
CID 53255865
tert-butyl 4-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]piperidine-1-carboxylate
CID 176731481
3-(azepan-1-ylsulfonyl)-N-cycloheptyl-4-methylbenzamide
CID 9003730
N-cyclohexyl-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 1068516
N-[2-(cyclopropylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 37029500
tert-butyl 4-[[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylamino]piperidine-1-carboxylate
CID 146301249
4-fluoro-3-[4-(2-hydroxypropan-2-yloxycarbonyl)piperazin-1-yl]sulfonylbenzoic acid
CID 142219152

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]piperidine-1-carboxylate (CID 55984768) is tert-butyl 4-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)CC1.
What is the InChIKey of tert-butyl 4-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]piperidine-1-carboxylate?
The InChIKey is ZHYYTIQLHYVFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN3O5S/c1-22(2,3)31-21(28)25-13-9-17(10-14-25)24-20(27)16-7-8-18(23)19(15-16)32(29,30)26-11-5-4-6-12-26/h7-8,15,17H,4-6,9-14H2,1-3H3,(H,24,27).
What are the key properties of tert-butyl 4-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]piperidine-1-carboxylate?
tert-butyl 4-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]piperidine-1-carboxylate has a molecular weight of 469.58 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 55984768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).