tert-butyl 4-[(4-carbamoyl-2-fluorophenyl)sulfamoyl]piperazine-1-carboxylate

C16H23FN4O5S — CID 155684708

IUPACtert-butyl 4-[(4-carbamoyl-2-fluorophenyl)sulfamoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)Nc2ccc(C(N)=O)cc2F)CC1
InChIInChI=1S/C16H23FN4O5S/c1-16(2,3)26-15(23)20-6-8-21(9-7-20)27(24,25)19-13-5-4-11(14(18)22)10-12(13)17/h4-5,10,19H,6-9H2,1-3H3,(H2,18,22)
InChIKeyRBDVUKQCCJQRGN-UHFFFAOYSA-N
MW402.45 g/mol
LogP1.13
Rot. Bonds4

About tert-butyl 4-[(4-carbamoyl-2-fluorophenyl)sulfamoyl]piperazine-1-carboxylate

tert-butyl 4-[(4-carbamoyl-2-fluorophenyl)sulfamoyl]piperazine-1-carboxylate (PubChem CID 155684708) has the molecular formula C16H23FN4O5S and a molecular weight of 402.45 g/mol. Its IUPAC name is tert-butyl 4-[(4-carbamoyl-2-fluorophenyl)sulfamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-carbamoyl-2-fluorophenyl)sulfamoyl]piperazine-1-carboxylate
PubChem CID155684708
Molecular FormulaC16H23FN4O5S
Molecular Weight402.45 g/mol
Exact Mass402.14
IUPAC Nametert-butyl 4-[(4-carbamoyl-2-fluorophenyl)sulfamoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)Nc2ccc(C(N)=O)cc2F)CC1
InChIInChI=1S/C16H23FN4O5S/c1-16(2,3)26-15(23)20-6-8-21(9-7-20)27(24,25)19-13-5-4-11(14(18)22)10-12(13)17/h4-5,10,19H,6-9H2,1-3H3,(H2,18,22)
InChIKeyRBDVUKQCCJQRGN-UHFFFAOYSA-N
XLogP1.13
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[(3-fluorophenyl)sulfamoyl]piperazine-1-carboxylate
CID 126508345
4-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid
CID 45328397
tert-butyl 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylate
CID 68671753
tert-butyl 4-[2-fluoro-4-(4-oxopiperidine-1-carbonyl)phenyl]piperazine-1-carboxylate
CID 146551877
tert-butyl 4-(4-chlorophenyl)sulfonylpiperazine-1-carboxylate
CID 2796253
tert-butyl 8-carbamoyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate
CID 170727205
tert-butyl 4-(2-fluoro-5-methoxycarbonylphenyl)piperazine-1-carboxylate
CID 164879195
tert-butyl 4-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 58901884
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
4-fluoro-3-[4-(2-hydroxypropan-2-yloxycarbonyl)piperazin-1-yl]sulfonylbenzoic acid
CID 142219152
tert-butyl 4-(5-carbamimidoyl-2-fluorophenyl)piperazine-1-carboxylate
CID 154546000
tert-butyl 4-(2,4-diaminophenyl)sulfonylpiperazine-1-carboxylate
CID 58901777

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-carbamoyl-2-fluorophenyl)sulfamoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-carbamoyl-2-fluorophenyl)sulfamoyl]piperazine-1-carboxylate (CID 155684708) is tert-butyl 4-[(4-carbamoyl-2-fluorophenyl)sulfamoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-carbamoyl-2-fluorophenyl)sulfamoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-carbamoyl-2-fluorophenyl)sulfamoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(S(=O)(=O)Nc2ccc(C(N)=O)cc2F)CC1.
What is the InChIKey of tert-butyl 4-[(4-carbamoyl-2-fluorophenyl)sulfamoyl]piperazine-1-carboxylate?
The InChIKey is RBDVUKQCCJQRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN4O5S/c1-16(2,3)26-15(23)20-6-8-21(9-7-20)27(24,25)19-13-5-4-11(14(18)22)10-12(13)17/h4-5,10,19H,6-9H2,1-3H3,(H2,18,22).
What are the key properties of tert-butyl 4-[(4-carbamoyl-2-fluorophenyl)sulfamoyl]piperazine-1-carboxylate?
tert-butyl 4-[(4-carbamoyl-2-fluorophenyl)sulfamoyl]piperazine-1-carboxylate has a molecular weight of 402.45 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-carbamoyl-2-fluorophenyl)sulfamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 155684708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).