2-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfonylbenzoic acid

C17H23FN2O6S — CID 71060123

IUPAC2-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfonylbenzoic acid
SMILESCC(C)(C)OC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)O)c(F)c2)CC1
InChIInChI=1S/C17H23FN2O6S/c1-17(2,3)26-16(23)19-11-6-8-20(9-7-11)27(24,25)12-4-5-13(15(21)22)14(18)10-12/h4-5,10-11H,6-9H2,1-3H3,(H,19,23)(H,21,22)
InChIKeyVCDSCSKGYMJDRZ-UHFFFAOYSA-N
MW402.44 g/mol
LogP2.20
Rot. Bonds4

About 2-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfonylbenzoic acid

2-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfonylbenzoic acid (PubChem CID 71060123) has the molecular formula C17H23FN2O6S and a molecular weight of 402.44 g/mol. Its IUPAC name is 2-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfonylbenzoic acid
PubChem CID71060123
Molecular FormulaC17H23FN2O6S
Molecular Weight402.44 g/mol
Exact Mass402.13
IUPAC Name2-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfonylbenzoic acid
SMILESCC(C)(C)OC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)O)c(F)c2)CC1
InChIInChI=1S/C17H23FN2O6S/c1-17(2,3)26-16(23)19-11-6-8-20(9-7-11)27(24,25)12-4-5-13(15(21)22)14(18)10-12/h4-5,10-11H,6-9H2,1-3H3,(H,19,23)(H,21,22)
InChIKeyVCDSCSKGYMJDRZ-UHFFFAOYSA-N
XLogP2.20
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfonylbenzoic acid with MolForge

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Related Compounds

tert-butyl N-[1-(benzenesulfonyl)piperidin-4-yl]carbamate
CID 46318295
tert-butyl N-[1-(4-hydroxyphenyl)sulfonylpiperidin-4-yl]carbamate
CID 167214287
tert-butyl N-[1-[4-(methylamino)phenyl]sulfonylpiperidin-4-yl]carbamate
CID 71060136
tert-butyl N-[1-(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)piperidin-4-yl]carbamate
CID 55973425
tert-butyl N-[1-[3-bromo-4-(difluoromethyl)phenyl]sulfonylpiperidin-4-yl]carbamate
CID 177048691
tert-butyl N-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]carbamate
CID 164556892
tert-butyl N-[1-(3-morpholin-4-ylsulfonylphenyl)sulfonylpiperidin-4-yl]carbamate
CID 45106440
tert-butyl N-[1-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]piperidin-4-yl]carbamate
CID 55868607
tert-butyl N-[(3S)-1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]carbamate
CID 129375288
tert-butyl N-[1-[3-(2,2-difluoro-1-hydroxyethyl)phenyl]sulfonylpiperidin-4-yl]carbamate
CID 170639448
tert-butyl N-[3-[[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 108558915
ethyl N-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-4-yl]carbamate
CID 110823231

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 2-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfonylbenzoic acid (CID 71060123) is 2-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 2-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 2-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfonylbenzoic acid is CC(C)(C)OC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)O)c(F)c2)CC1.
What is the InChIKey of 2-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfonylbenzoic acid?
The InChIKey is VCDSCSKGYMJDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O6S/c1-17(2,3)26-16(23)19-11-6-8-20(9-7-11)27(24,25)12-4-5-13(15(21)22)14(18)10-12/h4-5,10-11H,6-9H2,1-3H3,(H,19,23)(H,21,22).
What are the key properties of 2-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfonylbenzoic acid?
2-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfonylbenzoic acid has a molecular weight of 402.44 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 71060123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).