4-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide

C22H18ClN5O2S — CID 10114941

IUPAC4-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C22H18ClN5O2S/c1-15-4-7-18(28-31(29,30)19-8-5-17(23)6-9-19)13-21(15)27-22-25-12-10-20(26-22)16-3-2-11-24-14-16/h2-14,28H,1H3,(H,25,26,27)
InChIKeyUICDTFWZBSHMHC-UHFFFAOYSA-N
MW451.94 g/mol
LogP5.04
Rot. Bonds6

About 4-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide

4-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide (PubChem CID 10114941) has the molecular formula C22H18ClN5O2S and a molecular weight of 451.94 g/mol. Its IUPAC name is 4-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
PubChem CID10114941
Molecular FormulaC22H18ClN5O2S
Molecular Weight451.94 g/mol
Exact Mass451.09
IUPAC Name4-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C22H18ClN5O2S/c1-15-4-7-18(28-31(29,30)19-8-5-17(23)6-9-19)13-21(15)27-22-25-12-10-20(26-22)16-3-2-11-24-14-16/h2-14,28H,1H3,(H,25,26,27)
InChIKeyUICDTFWZBSHMHC-UHFFFAOYSA-N
XLogP5.04
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.94
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide (CID 10114941) is 4-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide is Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of 4-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide?
The InChIKey is UICDTFWZBSHMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O2S/c1-15-4-7-18(28-31(29,30)19-8-5-17(23)6-9-19)13-21(15)27-22-25-12-10-20(26-22)16-3-2-11-24-14-16/h2-14,28H,1H3,(H,25,26,27).
What are the key properties of 4-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide?
4-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide has a molecular weight of 451.94 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 10114941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).