5-chloro-N-[2-[2,6-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxypyridine-3-sulfonamide

C25H28ClF2N5O3S — CID 130302768

IUPAC5-chloro-N-[2-[2,6-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(Cl)cc1S(=O)(=O)Nc1ccnc(-c2c(F)cc(CN3CCN(C(C)C)CC3)cc2F)c1
InChIInChI=1S/C25H28ClF2N5O3S/c1-16(2)33-8-6-32(7-9-33)15-17-10-20(27)24(21(28)11-17)22-13-19(4-5-29-22)31-37(34,35)23-12-18(26)14-30-25(23)36-3/h4-5,10-14,16H,6-9,15H2,1-3H3,(H,29,31)
InChIKeyMREXRXLOZOZRCL-UHFFFAOYSA-N
MW552.05 g/mol
LogP4.41
Rot. Bonds8

About 5-chloro-N-[2-[2,6-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxypyridine-3-sulfonamide

5-chloro-N-[2-[2,6-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxypyridine-3-sulfonamide (PubChem CID 130302768) has the molecular formula C25H28ClF2N5O3S and a molecular weight of 552.05 g/mol. Its IUPAC name is 5-chloro-N-[2-[2,6-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxypyridine-3-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[2-[2,6-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxypyridine-3-sulfonamide
PubChem CID130302768
Molecular FormulaC25H28ClF2N5O3S
Molecular Weight552.05 g/mol
Exact Mass551.16
IUPAC Name5-chloro-N-[2-[2,6-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(Cl)cc1S(=O)(=O)Nc1ccnc(-c2c(F)cc(CN3CCN(C(C)C)CC3)cc2F)c1
InChIInChI=1S/C25H28ClF2N5O3S/c1-16(2)33-8-6-32(7-9-33)15-17-10-20(27)24(21(28)11-17)22-13-19(4-5-29-22)31-37(34,35)23-12-18(26)14-30-25(23)36-3/h4-5,10-14,16H,6-9,15H2,1-3H3,(H,29,31)
InChIKeyMREXRXLOZOZRCL-UHFFFAOYSA-N
XLogP4.41
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.05
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[2,6-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxypyridine-3-sulfonamide?
The IUPAC name of 5-chloro-N-[2-[2,6-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxypyridine-3-sulfonamide (CID 130302768) is 5-chloro-N-[2-[2,6-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxypyridine-3-sulfonamide.
What is the SMILES notation for 5-chloro-N-[2-[2,6-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxypyridine-3-sulfonamide?
The canonical SMILES for 5-chloro-N-[2-[2,6-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxypyridine-3-sulfonamide is COc1ncc(Cl)cc1S(=O)(=O)Nc1ccnc(-c2c(F)cc(CN3CCN(C(C)C)CC3)cc2F)c1.
What is the InChIKey of 5-chloro-N-[2-[2,6-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxypyridine-3-sulfonamide?
The InChIKey is MREXRXLOZOZRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClF2N5O3S/c1-16(2)33-8-6-32(7-9-33)15-17-10-20(27)24(21(28)11-17)22-13-19(4-5-29-22)31-37(34,35)23-12-18(26)14-30-25(23)36-3/h4-5,10-14,16H,6-9,15H2,1-3H3,(H,29,31).
What are the key properties of 5-chloro-N-[2-[2,6-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxypyridine-3-sulfonamide?
5-chloro-N-[2-[2,6-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxypyridine-3-sulfonamide has a molecular weight of 552.05 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-[2,6-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 130302768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).