5-chloro-N-[2-[4-[(4-cyclobutylpiperazin-1-yl)methyl]-2-fluorophenyl]-4-pyridinyl]-2-methoxypyridine-3-sulfonamide

C26H29ClFN5O3S — CID 130302773

IUPAC5-chloro-N-[2-[4-[(4-cyclobutylpiperazin-1-yl)methyl]-2-fluorophenyl]-4-pyridinyl]-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(Cl)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C4CCC4)CC3)cc2F)c1
InChIInChI=1S/C26H29ClFN5O3S/c1-36-26-25(14-19(27)16-30-26)37(34,35)31-20-7-8-29-24(15-20)22-6-5-18(13-23(22)28)17-32-9-11-33(12-10-32)21-3-2-4-21/h5-8,13-16,21H,2-4,9-12,17H2,1H3,(H,29,31)
InChIKeyLSVSLJNVYKKDPQ-UHFFFAOYSA-N
MW546.07 g/mol
LogP4.42
Rot. Bonds8

About 5-chloro-N-[2-[4-[(4-cyclobutylpiperazin-1-yl)methyl]-2-fluorophenyl]-4-pyridinyl]-2-methoxypyridine-3-sulfonamide

5-chloro-N-[2-[4-[(4-cyclobutylpiperazin-1-yl)methyl]-2-fluorophenyl]-4-pyridinyl]-2-methoxypyridine-3-sulfonamide (PubChem CID 130302773) has the molecular formula C26H29ClFN5O3S and a molecular weight of 546.07 g/mol. Its IUPAC name is 5-chloro-N-[2-[4-[(4-cyclobutylpiperazin-1-yl)methyl]-2-fluorophenyl]-4-pyridinyl]-2-methoxypyridine-3-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[2-[4-[(4-cyclobutylpiperazin-1-yl)methyl]-2-fluorophenyl]-4-pyridinyl]-2-methoxypyridine-3-sulfonamide
PubChem CID130302773
Molecular FormulaC26H29ClFN5O3S
Molecular Weight546.07 g/mol
Exact Mass545.17
IUPAC Name5-chloro-N-[2-[4-[(4-cyclobutylpiperazin-1-yl)methyl]-2-fluorophenyl]-4-pyridinyl]-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(Cl)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C4CCC4)CC3)cc2F)c1
InChIInChI=1S/C26H29ClFN5O3S/c1-36-26-25(14-19(27)16-30-26)37(34,35)31-20-7-8-29-24(15-20)22-6-5-18(13-23(22)28)17-32-9-11-33(12-10-32)21-3-2-4-21/h5-8,13-16,21H,2-4,9-12,17H2,1H3,(H,29,31)
InChIKeyLSVSLJNVYKKDPQ-UHFFFAOYSA-N
XLogP4.42
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.07
LogP ≤ 54.42
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-[4-[(4-cyclobutylpiperazin-1-yl)methyl]-2-fluorophenyl]-4-pyridinyl]-2-methoxypyridine-3-sulfonamide?
The IUPAC name of 5-chloro-N-[2-[4-[(4-cyclobutylpiperazin-1-yl)methyl]-2-fluorophenyl]-4-pyridinyl]-2-methoxypyridine-3-sulfonamide (CID 130302773) is 5-chloro-N-[2-[4-[(4-cyclobutylpiperazin-1-yl)methyl]-2-fluorophenyl]-4-pyridinyl]-2-methoxypyridine-3-sulfonamide.
What is the SMILES notation for 5-chloro-N-[2-[4-[(4-cyclobutylpiperazin-1-yl)methyl]-2-fluorophenyl]-4-pyridinyl]-2-methoxypyridine-3-sulfonamide?
The canonical SMILES for 5-chloro-N-[2-[4-[(4-cyclobutylpiperazin-1-yl)methyl]-2-fluorophenyl]-4-pyridinyl]-2-methoxypyridine-3-sulfonamide is COc1ncc(Cl)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C4CCC4)CC3)cc2F)c1.
What is the InChIKey of 5-chloro-N-[2-[4-[(4-cyclobutylpiperazin-1-yl)methyl]-2-fluorophenyl]-4-pyridinyl]-2-methoxypyridine-3-sulfonamide?
The InChIKey is LSVSLJNVYKKDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN5O3S/c1-36-26-25(14-19(27)16-30-26)37(34,35)31-20-7-8-29-24(15-20)22-6-5-18(13-23(22)28)17-32-9-11-33(12-10-32)21-3-2-4-21/h5-8,13-16,21H,2-4,9-12,17H2,1H3,(H,29,31).
What are the key properties of 5-chloro-N-[2-[4-[(4-cyclobutylpiperazin-1-yl)methyl]-2-fluorophenyl]-4-pyridinyl]-2-methoxypyridine-3-sulfonamide?
5-chloro-N-[2-[4-[(4-cyclobutylpiperazin-1-yl)methyl]-2-fluorophenyl]-4-pyridinyl]-2-methoxypyridine-3-sulfonamide has a molecular weight of 546.07 g/mol, XLogP of 4.42, 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-[4-[(4-cyclobutylpiperazin-1-yl)methyl]-2-fluorophenyl]-4-pyridinyl]-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 130302773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).