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

C21H16ClN5O2S — CID 91164605

IUPAC4-chloro-N-[3-[pyridin-4-yl(pyrimidin-2-yl)amino]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(N(c2ccncc2)c2ncccn2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C21H16ClN5O2S/c22-16-5-7-20(8-6-16)30(28,29)26-17-3-1-4-19(15-17)27(18-9-13-23-14-10-18)21-24-11-2-12-25-21/h1-15,26H
InChIKeyNRNUKLLGMHDSEN-UHFFFAOYSA-N
MW437.91 g/mol
LogP4.80
Rot. Bonds6

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

4-chloro-N-[3-[pyridin-4-yl(pyrimidin-2-yl)amino]phenyl]benzenesulfonamide (PubChem CID 91164605) has the molecular formula C21H16ClN5O2S and a molecular weight of 437.91 g/mol. Its IUPAC name is 4-chloro-N-[3-[pyridin-4-yl(pyrimidin-2-yl)amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[3-[pyridin-4-yl(pyrimidin-2-yl)amino]phenyl]benzenesulfonamide
PubChem CID91164605
Molecular FormulaC21H16ClN5O2S
Molecular Weight437.91 g/mol
Exact Mass437.07
IUPAC Name4-chloro-N-[3-[pyridin-4-yl(pyrimidin-2-yl)amino]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(N(c2ccncc2)c2ncccn2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C21H16ClN5O2S/c22-16-5-7-20(8-6-16)30(28,29)26-17-3-1-4-19(15-17)27(18-9-13-23-14-10-18)21-24-11-2-12-25-21/h1-15,26H
InChIKeyNRNUKLLGMHDSEN-UHFFFAOYSA-N
XLogP4.80
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.91
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-chlorophenyl)sulfonylamino]benzoic acid
CID 773554
4-chloro-N-pyrimidin-2-ylbenzenesulfonamide
CID 935725
N-[3-[(4-chlorophenyl)sulfonylamino]phenyl]benzamide
CID 1216913
4-chloro-N-[3-(1H-imidazol-2-yl)phenyl]benzenesulfonamide
CID 110726450
N-[3-[(4-chlorophenyl)sulfonylamino]phenyl]-2-methylbutanamide
CID 43062359
4-chloro-N-(5-pyridin-4-yl-3-pyridinyl)benzenesulfonamide
CID 11566395
4-chloro-N-(3-methoxyphenyl)benzenesulfonamide
CID 819759
2-[3-[(4-chlorophenyl)sulfonylamino]phenoxy]acetic acid
CID 17341772
4-chloro-N-phenylbenzenesulfonamide;ethane
CID 91229233
1-[4-[(3-chlorophenyl)sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135222969
N-[3-(dimethylamino)phenyl]-4-(methylamino)benzenesulfonamide
CID 115378257
1-(4-chlorophenyl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]urea
CID 2200922

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[pyridin-4-yl(pyrimidin-2-yl)amino]phenyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[3-[pyridin-4-yl(pyrimidin-2-yl)amino]phenyl]benzenesulfonamide (CID 91164605) is 4-chloro-N-[3-[pyridin-4-yl(pyrimidin-2-yl)amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[3-[pyridin-4-yl(pyrimidin-2-yl)amino]phenyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[3-[pyridin-4-yl(pyrimidin-2-yl)amino]phenyl]benzenesulfonamide is O=S(=O)(Nc1cccc(N(c2ccncc2)c2ncccn2)c1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[3-[pyridin-4-yl(pyrimidin-2-yl)amino]phenyl]benzenesulfonamide?
The InChIKey is NRNUKLLGMHDSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O2S/c22-16-5-7-20(8-6-16)30(28,29)26-17-3-1-4-19(15-17)27(18-9-13-23-14-10-18)21-24-11-2-12-25-21/h1-15,26H.
What are the key properties of 4-chloro-N-[3-[pyridin-4-yl(pyrimidin-2-yl)amino]phenyl]benzenesulfonamide?
4-chloro-N-[3-[pyridin-4-yl(pyrimidin-2-yl)amino]phenyl]benzenesulfonamide has a molecular weight of 437.91 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[pyridin-4-yl(pyrimidin-2-yl)amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 91164605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).