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

C17H21F2N5O3S2 — CID 10003645

IUPACN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]azetidine-1-sulfonamide
SMILESC[C@H](CO)Nc1cc(NS(=O)(=O)N2CCC2)nc(SCc2cccc(F)c2F)n1
InChIInChI=1S/C17H21F2N5O3S2/c1-11(9-25)20-14-8-15(23-29(26,27)24-6-3-7-24)22-17(21-14)28-10-12-4-2-5-13(18)16(12)19/h2,4-5,8,11,25H,3,6-7,9-10H2,1H3,(H2,20,21,22,23)/t11-/m1/s1
InChIKeyKSNXUQRPDJFHTM-LLVKDONJSA-N
MW445.52 g/mol
LogP2.20
Rot. Bonds9

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

N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]azetidine-1-sulfonamide (PubChem CID 10003645) has the molecular formula C17H21F2N5O3S2 and a molecular weight of 445.52 g/mol. Its IUPAC name is N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]azetidine-1-sulfonamide.

Molecular Properties

Compound NameN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]azetidine-1-sulfonamide
PubChem CID10003645
Molecular FormulaC17H21F2N5O3S2
Molecular Weight445.52 g/mol
Exact Mass445.11
IUPAC NameN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]azetidine-1-sulfonamide
SMILESC[C@H](CO)Nc1cc(NS(=O)(=O)N2CCC2)nc(SCc2cccc(F)c2F)n1
InChIInChI=1S/C17H21F2N5O3S2/c1-11(9-25)20-14-8-15(23-29(26,27)24-6-3-7-24)22-17(21-14)28-10-12-4-2-5-13(18)16(12)19/h2,4-5,8,11,25H,3,6-7,9-10H2,1H3,(H2,20,21,22,23)/t11-/m1/s1
InChIKeyKSNXUQRPDJFHTM-LLVKDONJSA-N
XLogP2.20
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.20
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]azetidine-1-sulfonamide?
The IUPAC name of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]azetidine-1-sulfonamide (CID 10003645) is N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]azetidine-1-sulfonamide.
What is the SMILES notation for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]azetidine-1-sulfonamide?
The canonical SMILES for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]azetidine-1-sulfonamide is C[C@H](CO)Nc1cc(NS(=O)(=O)N2CCC2)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]azetidine-1-sulfonamide?
The InChIKey is KSNXUQRPDJFHTM-LLVKDONJSA-N. The full InChI is InChI=1S/C17H21F2N5O3S2/c1-11(9-25)20-14-8-15(23-29(26,27)24-6-3-7-24)22-17(21-14)28-10-12-4-2-5-13(18)16(12)19/h2,4-5,8,11,25H,3,6-7,9-10H2,1H3,(H2,20,21,22,23)/t11-/m1/s1.
What are the key properties of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]azetidine-1-sulfonamide?
N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]azetidine-1-sulfonamide has a molecular weight of 445.52 g/mol, XLogP of 2.20, 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]azetidine-1-sulfonamide is sourced from PubChem (CID 10003645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).