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

C29H37FN6O4S — CID 130302651

IUPACN-[2-[3-fluoro-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)c2)c1
InChIInChI=1S/C29H37FN6O4S/c1-21(2)35-10-8-34(9-11-35)20-23-5-4-22(16-26(23)30)27-17-24(6-7-31-27)33-41(37,38)28-18-25(19-32-29(28)39-3)36-12-14-40-15-13-36/h4-7,16-19,21H,8-15,20H2,1-3H3,(H,31,33)
InChIKeyHCJMENULUKECRL-UHFFFAOYSA-N
MW584.72 g/mol
LogP3.45
Rot. Bonds9

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

N-[2-[3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide (PubChem CID 130302651) has the molecular formula C29H37FN6O4S and a molecular weight of 584.72 g/mol. Its IUPAC name is N-[2-[3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[2-[3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide
PubChem CID130302651
Molecular FormulaC29H37FN6O4S
Molecular Weight584.72 g/mol
Exact Mass584.26
IUPAC NameN-[2-[3-fluoro-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)c2)c1
InChIInChI=1S/C29H37FN6O4S/c1-21(2)35-10-8-34(9-11-35)20-23-5-4-22(16-26(23)30)27-17-24(6-7-31-27)33-41(37,38)28-18-25(19-32-29(28)39-3)36-12-14-40-15-13-36/h4-7,16-19,21H,8-15,20H2,1-3H3,(H,31,33)
InChIKeyHCJMENULUKECRL-UHFFFAOYSA-N
XLogP3.45
TPSA100.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.72
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-fluoro-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-[3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide (CID 130302651) is N-[2-[3-fluoro-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-[3-fluoro-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-[3-fluoro-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)c2)c1.
What is the InChIKey of N-[2-[3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide?
The InChIKey is HCJMENULUKECRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN6O4S/c1-21(2)35-10-8-34(9-11-35)20-23-5-4-22(16-26(23)30)27-17-24(6-7-31-27)33-41(37,38)28-18-25(19-32-29(28)39-3)36-12-14-40-15-13-36/h4-7,16-19,21H,8-15,20H2,1-3H3,(H,31,33).
What are the key properties of N-[2-[3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide?
N-[2-[3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide has a molecular weight of 584.72 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide is sourced from PubChem (CID 130302651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).