2-chloro-N-[5-[(E)-2-[2-(cyclohexylamino)pyrimidin-5-yl]ethenyl]-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide

C24H25ClFN5O3S — CID 170082941

IUPAC2-chloro-N-[5-[(E)-2-[2-(cyclohexylamino)pyrimidin-5-yl]ethenyl]-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide
SMILESCOc1nc(NS(=O)(=O)c2ccccc2Cl)c(F)cc1/C=C/c1cnc(NC2CCCCC2)nc1
InChIInChI=1S/C24H25ClFN5O3S/c1-34-23-17(12-11-16-14-27-24(28-15-16)29-18-7-3-2-4-8-18)13-20(26)22(30-23)31-35(32,33)21-10-6-5-9-19(21)25/h5-6,9-15,18H,2-4,7-8H2,1H3,(H,30,31)(H,27,28,29)/b12-11+
InChIKeyLSQKBCULWNWOEI-VAWYXSNFSA-N
MW518.01 g/mol
LogP5.39
Rot. Bonds8

About 2-chloro-N-[5-[(E)-2-[2-(cyclohexylamino)pyrimidin-5-yl]ethenyl]-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide

2-chloro-N-[5-[(E)-2-[2-(cyclohexylamino)pyrimidin-5-yl]ethenyl]-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide (PubChem CID 170082941) has the molecular formula C24H25ClFN5O3S and a molecular weight of 518.01 g/mol. Its IUPAC name is 2-chloro-N-[5-[(E)-2-[2-(cyclohexylamino)pyrimidin-5-yl]ethenyl]-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[5-[(E)-2-[2-(cyclohexylamino)pyrimidin-5-yl]ethenyl]-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide
PubChem CID170082941
Molecular FormulaC24H25ClFN5O3S
Molecular Weight518.01 g/mol
Exact Mass517.14
IUPAC Name2-chloro-N-[5-[(E)-2-[2-(cyclohexylamino)pyrimidin-5-yl]ethenyl]-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide
SMILESCOc1nc(NS(=O)(=O)c2ccccc2Cl)c(F)cc1/C=C/c1cnc(NC2CCCCC2)nc1
InChIInChI=1S/C24H25ClFN5O3S/c1-34-23-17(12-11-16-14-27-24(28-15-16)29-18-7-3-2-4-8-18)13-20(26)22(30-23)31-35(32,33)21-10-6-5-9-19(21)25/h5-6,9-15,18H,2-4,7-8H2,1H3,(H,30,31)(H,27,28,29)/b12-11+
InChIKeyLSQKBCULWNWOEI-VAWYXSNFSA-N
XLogP5.39
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.01
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-[(E)-2-[2-(cyclohexylamino)pyrimidin-5-yl]ethenyl]-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[5-[(E)-2-[2-(cyclohexylamino)pyrimidin-5-yl]ethenyl]-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide (CID 170082941) is 2-chloro-N-[5-[(E)-2-[2-(cyclohexylamino)pyrimidin-5-yl]ethenyl]-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[5-[(E)-2-[2-(cyclohexylamino)pyrimidin-5-yl]ethenyl]-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[5-[(E)-2-[2-(cyclohexylamino)pyrimidin-5-yl]ethenyl]-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide is COc1nc(NS(=O)(=O)c2ccccc2Cl)c(F)cc1/C=C/c1cnc(NC2CCCCC2)nc1.
What is the InChIKey of 2-chloro-N-[5-[(E)-2-[2-(cyclohexylamino)pyrimidin-5-yl]ethenyl]-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide?
The InChIKey is LSQKBCULWNWOEI-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H25ClFN5O3S/c1-34-23-17(12-11-16-14-27-24(28-15-16)29-18-7-3-2-4-8-18)13-20(26)22(30-23)31-35(32,33)21-10-6-5-9-19(21)25/h5-6,9-15,18H,2-4,7-8H2,1H3,(H,30,31)(H,27,28,29)/b12-11+.
What are the key properties of 2-chloro-N-[5-[(E)-2-[2-(cyclohexylamino)pyrimidin-5-yl]ethenyl]-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide?
2-chloro-N-[5-[(E)-2-[2-(cyclohexylamino)pyrimidin-5-yl]ethenyl]-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide has a molecular weight of 518.01 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-[(E)-2-[2-(cyclohexylamino)pyrimidin-5-yl]ethenyl]-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 170082941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).