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

C26H31ClFN5O3S — CID 130302760

IUPACN-[2-[4-[(4-tert-butylpiperazin-1-yl)methyl]-2-fluorophenyl]-4-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(Cl)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)(C)C)CC3)cc2F)c1
InChIInChI=1S/C26H31ClFN5O3S/c1-26(2,3)33-11-9-32(10-12-33)17-18-5-6-21(22(28)13-18)23-15-20(7-8-29-23)31-37(34,35)24-14-19(27)16-30-25(24)36-4/h5-8,13-16H,9-12,17H2,1-4H3,(H,29,31)
InChIKeyCEYSIZZNUNGTPC-UHFFFAOYSA-N
MW548.08 g/mol
LogP4.66
Rot. Bonds7

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

N-[2-[4-[(4-tert-butylpiperazin-1-yl)methyl]-2-fluorophenyl]-4-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide (PubChem CID 130302760) has the molecular formula C26H31ClFN5O3S and a molecular weight of 548.08 g/mol. Its IUPAC name is N-[2-[4-[(4-tert-butylpiperazin-1-yl)methyl]-2-fluorophenyl]-4-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[2-[4-[(4-tert-butylpiperazin-1-yl)methyl]-2-fluorophenyl]-4-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide
PubChem CID130302760
Molecular FormulaC26H31ClFN5O3S
Molecular Weight548.08 g/mol
Exact Mass547.18
IUPAC NameN-[2-[4-[(4-tert-butylpiperazin-1-yl)methyl]-2-fluorophenyl]-4-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(Cl)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)(C)C)CC3)cc2F)c1
InChIInChI=1S/C26H31ClFN5O3S/c1-26(2,3)33-11-9-32(10-12-33)17-18-5-6-21(22(28)13-18)23-15-20(7-8-29-23)31-37(34,35)24-14-19(27)16-30-25(24)36-4/h5-8,13-16H,9-12,17H2,1-4H3,(H,29,31)
InChIKeyCEYSIZZNUNGTPC-UHFFFAOYSA-N
XLogP4.66
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.08
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(4-tert-butylpiperazin-1-yl)methyl]-2-fluorophenyl]-4-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide?
The IUPAC name of N-[2-[4-[(4-tert-butylpiperazin-1-yl)methyl]-2-fluorophenyl]-4-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide (CID 130302760) is N-[2-[4-[(4-tert-butylpiperazin-1-yl)methyl]-2-fluorophenyl]-4-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide.
What is the SMILES notation for N-[2-[4-[(4-tert-butylpiperazin-1-yl)methyl]-2-fluorophenyl]-4-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide?
The canonical SMILES for N-[2-[4-[(4-tert-butylpiperazin-1-yl)methyl]-2-fluorophenyl]-4-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide is COc1ncc(Cl)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)(C)C)CC3)cc2F)c1.
What is the InChIKey of N-[2-[4-[(4-tert-butylpiperazin-1-yl)methyl]-2-fluorophenyl]-4-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide?
The InChIKey is CEYSIZZNUNGTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClFN5O3S/c1-26(2,3)33-11-9-32(10-12-33)17-18-5-6-21(22(28)13-18)23-15-20(7-8-29-23)31-37(34,35)24-14-19(27)16-30-25(24)36-4/h5-8,13-16H,9-12,17H2,1-4H3,(H,29,31).
What are the key properties of N-[2-[4-[(4-tert-butylpiperazin-1-yl)methyl]-2-fluorophenyl]-4-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide?
N-[2-[4-[(4-tert-butylpiperazin-1-yl)methyl]-2-fluorophenyl]-4-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide has a molecular weight of 548.08 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(4-tert-butylpiperazin-1-yl)methyl]-2-fluorophenyl]-4-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 130302760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).