N-[2-[2,3-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide

C29H36F2N6O4S — CID 130302732

IUPACN-[2-[2,3-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide
SMILESCOc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)c(F)c2F)c1
InChIInChI=1S/C29H36F2N6O4S/c1-20(2)36-10-8-35(9-11-36)19-21-4-5-24(28(31)27(21)30)25-16-22(6-7-32-25)34-42(38,39)26-17-23(18-33-29(26)40-3)37-12-14-41-15-13-37/h4-7,16-18,20H,8-15,19H2,1-3H3,(H,32,34)
InChIKeyAKJKJYJADVPJEV-UHFFFAOYSA-N
MW602.71 g/mol
LogP3.59
Rot. Bonds9

About N-[2-[2,3-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide

N-[2-[2,3-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide (PubChem CID 130302732) has the molecular formula C29H36F2N6O4S and a molecular weight of 602.71 g/mol. Its IUPAC name is N-[2-[2,3-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[2-[2,3-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide
PubChem CID130302732
Molecular FormulaC29H36F2N6O4S
Molecular Weight602.71 g/mol
Exact Mass602.25
IUPAC NameN-[2-[2,3-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide
SMILESCOc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)c(F)c2F)c1
InChIInChI=1S/C29H36F2N6O4S/c1-20(2)36-10-8-35(9-11-36)19-21-4-5-24(28(31)27(21)30)25-16-22(6-7-32-25)34-42(38,39)26-17-23(18-33-29(26)40-3)37-12-14-41-15-13-37/h4-7,16-18,20H,8-15,19H2,1-3H3,(H,32,34)
InChIKeyAKJKJYJADVPJEV-UHFFFAOYSA-N
XLogP3.59
TPSA100.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.71
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[2-[2,3-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2,3-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide?
The IUPAC name of N-[2-[2,3-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide (CID 130302732) is N-[2-[2,3-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide.
What is the SMILES notation for N-[2-[2,3-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide?
The canonical SMILES for N-[2-[2,3-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide is COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)c(F)c2F)c1.
What is the InChIKey of N-[2-[2,3-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide?
The InChIKey is AKJKJYJADVPJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2N6O4S/c1-20(2)36-10-8-35(9-11-36)19-21-4-5-24(28(31)27(21)30)25-16-22(6-7-32-25)34-42(38,39)26-17-23(18-33-29(26)40-3)37-12-14-41-15-13-37/h4-7,16-18,20H,8-15,19H2,1-3H3,(H,32,34).
What are the key properties of N-[2-[2,3-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide?
N-[2-[2,3-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide has a molecular weight of 602.71 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2,3-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide is sourced from PubChem (CID 130302732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).