N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]piperidine-1-sulfonamide

C19H25F2N5O3S2 — CID 10050534

IUPACN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]piperidine-1-sulfonamide
SMILESC[C@H](CO)Nc1cc(NS(=O)(=O)N2CCCCC2)nc(SCc2cccc(F)c2F)n1
InChIInChI=1S/C19H25F2N5O3S2/c1-13(11-27)22-16-10-17(25-31(28,29)26-8-3-2-4-9-26)24-19(23-16)30-12-14-6-5-7-15(20)18(14)21/h5-7,10,13,27H,2-4,8-9,11-12H2,1H3,(H2,22,23,24,25)/t13-/m1/s1
InChIKeyZYCHLELHVSMDDI-CYBMUJFWSA-N
MW473.57 g/mol
LogP2.98
Rot. Bonds9

About N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]piperidine-1-sulfonamide

N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]piperidine-1-sulfonamide (PubChem CID 10050534) has the molecular formula C19H25F2N5O3S2 and a molecular weight of 473.57 g/mol. Its IUPAC name is N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]piperidine-1-sulfonamide.

Molecular Properties

Compound NameN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]piperidine-1-sulfonamide
PubChem CID10050534
Molecular FormulaC19H25F2N5O3S2
Molecular Weight473.57 g/mol
Exact Mass473.14
IUPAC NameN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]piperidine-1-sulfonamide
SMILESC[C@H](CO)Nc1cc(NS(=O)(=O)N2CCCCC2)nc(SCc2cccc(F)c2F)n1
InChIInChI=1S/C19H25F2N5O3S2/c1-13(11-27)22-16-10-17(25-31(28,29)26-8-3-2-4-9-26)24-19(23-16)30-12-14-6-5-7-15(20)18(14)21/h5-7,10,13,27H,2-4,8-9,11-12H2,1H3,(H2,22,23,24,25)/t13-/m1/s1
InChIKeyZYCHLELHVSMDDI-CYBMUJFWSA-N
XLogP2.98
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]piperidine-1-sulfonamide?
The IUPAC name of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]piperidine-1-sulfonamide (CID 10050534) is N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]piperidine-1-sulfonamide.
What is the SMILES notation for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]piperidine-1-sulfonamide?
The canonical SMILES for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]piperidine-1-sulfonamide is C[C@H](CO)Nc1cc(NS(=O)(=O)N2CCCCC2)nc(SCc2cccc(F)c2F)n1.
What is the InChIKey of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]piperidine-1-sulfonamide?
The InChIKey is ZYCHLELHVSMDDI-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H25F2N5O3S2/c1-13(11-27)22-16-10-17(25-31(28,29)26-8-3-2-4-9-26)24-19(23-16)30-12-14-6-5-7-15(20)18(14)21/h5-7,10,13,27H,2-4,8-9,11-12H2,1H3,(H2,22,23,24,25)/t13-/m1/s1.
What are the key properties of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]piperidine-1-sulfonamide?
N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]piperidine-1-sulfonamide has a molecular weight of 473.57 g/mol, XLogP of 2.98, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]piperidine-1-sulfonamide is sourced from PubChem (CID 10050534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).