molecular hydrogen;propan-2-yl 4-[[1-[2,5-difluoro-4-(methanesulfonamido)phenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate

C21H32F2N4O5S — CID 159205040

IUPACmolecular hydrogen;propan-2-yl 4-[[1-[2,5-difluoro-4-(methanesulfonamido)phenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(ON=C2CCN(c3cc(F)c(NS(C)(=O)=O)cc3F)CC2)CC1.[H][H]
InChIInChI=1S/C21H30F2N4O5S.H2/c1-14(2)31-21(28)27-10-6-16(7-11-27)32-24-15-4-8-26(9-5-15)20-13-17(22)19(12-18(20)23)25-33(3,29)30;/h12-14,16,25H,4-11H2,1-3H3;1H
InChIKeyKPTSMWNRNNMAJL-UHFFFAOYSA-N
MW490.57 g/mol
LogP3.56
Rot. Bonds6

About molecular hydrogen;propan-2-yl 4-[[1-[2,5-difluoro-4-(methanesulfonamido)phenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate

molecular hydrogen;propan-2-yl 4-[[1-[2,5-difluoro-4-(methanesulfonamido)phenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate (PubChem CID 159205040) has the molecular formula C21H32F2N4O5S and a molecular weight of 490.57 g/mol. Its IUPAC name is molecular hydrogen;propan-2-yl 4-[[1-[2,5-difluoro-4-(methanesulfonamido)phenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namemolecular hydrogen;propan-2-yl 4-[[1-[2,5-difluoro-4-(methanesulfonamido)phenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate
PubChem CID159205040
Molecular FormulaC21H32F2N4O5S
Molecular Weight490.57 g/mol
Exact Mass490.21
IUPAC Namemolecular hydrogen;propan-2-yl 4-[[1-[2,5-difluoro-4-(methanesulfonamido)phenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(ON=C2CCN(c3cc(F)c(NS(C)(=O)=O)cc3F)CC2)CC1.[H][H]
InChIInChI=1S/C21H30F2N4O5S.H2/c1-14(2)31-21(28)27-10-6-16(7-11-27)32-24-15-4-8-26(9-5-15)20-13-17(22)19(12-18(20)23)25-33(3,29)30;/h12-14,16,25H,4-11H2,1-3H3;1H
InChIKeyKPTSMWNRNNMAJL-UHFFFAOYSA-N
XLogP3.56
TPSA100.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 4-[[1-[4-(1-aminoethyl)-2,5-difluorophenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate
CID 76764749
propan-2-yl 4-[[1-[2,5-difluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate
CID 58333589
propan-2-yl 4-[[1-[4-[2-[dimethylamino(ethyl)amino]-2-oxoethyl]-2,5-difluorophenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate
CID 87350040
[4-[[1-(2-fluoro-4-methylsulfonylphenyl)piperidin-4-ylidene]amino]oxypiperidin-1-yl]-piperidin-1-ylmethanone
CID 58333439
methyl 3,6-dichloro-5-[4-(1-propan-2-yloxycarbonylpiperidin-4-yl)oxyiminopiperidin-1-yl]pyrazine-2-carboxylate
CID 86655013
propan-2-yl 4-[6-[2-fluoro-4-(methanesulfonamido)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11386126
propan-2-yl 4-[1-(2-fluoro-4-methylsulfonylphenyl)indol-4-yl]oxypiperidine-1-carboxylate
CID 68846633
propan-2-yl 4-[[1-(3-fluoro-5-methylsulfonyl-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]amino]oxypiperidine-1-carboxylate
CID 123592955
propan-2-yl 4-[[1-[2,5-difluoro-4-(1,3-oxazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxypiperidine-1-carboxylate
CID 123736234
propan-2-yl 4-[2-[(3S)-1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidin-3-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate
CID 25066320
1-(4-bromo-2,5-difluorophenyl)-N-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxypiperidin-4-imine
CID 86655029
propan-2-yl 4-acetyl-7-[3-fluoro-4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123203633

Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;propan-2-yl 4-[[1-[2,5-difluoro-4-(methanesulfonamido)phenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate?
The IUPAC name of molecular hydrogen;propan-2-yl 4-[[1-[2,5-difluoro-4-(methanesulfonamido)phenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate (CID 159205040) is molecular hydrogen;propan-2-yl 4-[[1-[2,5-difluoro-4-(methanesulfonamido)phenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate.
What is the SMILES notation for molecular hydrogen;propan-2-yl 4-[[1-[2,5-difluoro-4-(methanesulfonamido)phenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate?
The canonical SMILES for molecular hydrogen;propan-2-yl 4-[[1-[2,5-difluoro-4-(methanesulfonamido)phenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate is CC(C)OC(=O)N1CCC(ON=C2CCN(c3cc(F)c(NS(C)(=O)=O)cc3F)CC2)CC1.[H][H].
What is the InChIKey of molecular hydrogen;propan-2-yl 4-[[1-[2,5-difluoro-4-(methanesulfonamido)phenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate?
The InChIKey is KPTSMWNRNNMAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2N4O5S.H2/c1-14(2)31-21(28)27-10-6-16(7-11-27)32-24-15-4-8-26(9-5-15)20-13-17(22)19(12-18(20)23)25-33(3,29)30;/h12-14,16,25H,4-11H2,1-3H3;1H.
What are the key properties of molecular hydrogen;propan-2-yl 4-[[1-[2,5-difluoro-4-(methanesulfonamido)phenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate?
molecular hydrogen;propan-2-yl 4-[[1-[2,5-difluoro-4-(methanesulfonamido)phenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate has a molecular weight of 490.57 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;propan-2-yl 4-[[1-[2,5-difluoro-4-(methanesulfonamido)phenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate is sourced from PubChem (CID 159205040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).