N-[2-[4-[(4-tert-butylpiperazin-1-yl)methyl]-2-fluorophenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide

C30H39FN6O4S — CID 130302620

IUPACN-[2-[4-[(4-tert-butylpiperazin-1-yl)methyl]-2-fluorophenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide
SMILESCOc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)(C)C)CC3)cc2F)c1
InChIInChI=1S/C30H39FN6O4S/c1-30(2,3)37-11-9-35(10-12-37)21-22-5-6-25(26(31)17-22)27-18-23(7-8-32-27)34-42(38,39)28-19-24(20-33-29(28)40-4)36-13-15-41-16-14-36/h5-8,17-20H,9-16,21H2,1-4H3,(H,32,34)
InChIKeyAKFDATPUGCDDEH-UHFFFAOYSA-N
MW598.75 g/mol
LogP3.84
Rot. Bonds8

About N-[2-[4-[(4-tert-butylpiperazin-1-yl)methyl]-2-fluorophenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide

N-[2-[4-[(4-tert-butylpiperazin-1-yl)methyl]-2-fluorophenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide (PubChem CID 130302620) has the molecular formula C30H39FN6O4S and a molecular weight of 598.75 g/mol. Its IUPAC name is N-[2-[4-[(4-tert-butylpiperazin-1-yl)methyl]-2-fluorophenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[2-[4-[(4-tert-butylpiperazin-1-yl)methyl]-2-fluorophenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide
PubChem CID130302620
Molecular FormulaC30H39FN6O4S
Molecular Weight598.75 g/mol
Exact Mass598.27
IUPAC NameN-[2-[4-[(4-tert-butylpiperazin-1-yl)methyl]-2-fluorophenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide
SMILESCOc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)(C)C)CC3)cc2F)c1
InChIInChI=1S/C30H39FN6O4S/c1-30(2,3)37-11-9-35(10-12-37)21-22-5-6-25(26(31)17-22)27-18-23(7-8-32-27)34-42(38,39)28-19-24(20-33-29(28)40-4)36-13-15-41-16-14-36/h5-8,17-20H,9-16,21H2,1-4H3,(H,32,34)
InChIKeyAKFDATPUGCDDEH-UHFFFAOYSA-N
XLogP3.84
TPSA100.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.75
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide?
The IUPAC name of N-[2-[4-[(4-tert-butylpiperazin-1-yl)methyl]-2-fluorophenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide (CID 130302620) is N-[2-[4-[(4-tert-butylpiperazin-1-yl)methyl]-2-fluorophenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide.
What is the SMILES notation for N-[2-[4-[(4-tert-butylpiperazin-1-yl)methyl]-2-fluorophenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide?
The canonical SMILES for N-[2-[4-[(4-tert-butylpiperazin-1-yl)methyl]-2-fluorophenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide is COc1ncc(N2CCOCC2)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]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide?
The InChIKey is AKFDATPUGCDDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FN6O4S/c1-30(2,3)37-11-9-35(10-12-37)21-22-5-6-25(26(31)17-22)27-18-23(7-8-32-27)34-42(38,39)28-19-24(20-33-29(28)40-4)36-13-15-41-16-14-36/h5-8,17-20H,9-16,21H2,1-4H3,(H,32,34).
What are the key properties of N-[2-[4-[(4-tert-butylpiperazin-1-yl)methyl]-2-fluorophenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide?
N-[2-[4-[(4-tert-butylpiperazin-1-yl)methyl]-2-fluorophenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide has a molecular weight of 598.75 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide is sourced from PubChem (CID 130302620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).