3-chloro-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-2-methylbenzenesulfonamide

C18H15ClFN3O2S — CID 122263199

IUPAC3-chloro-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)NCc1cc(-c2ccc(F)cc2)ncn1
InChIInChI=1S/C18H15ClFN3O2S/c1-12-16(19)3-2-4-18(12)26(24,25)23-10-15-9-17(22-11-21-15)13-5-7-14(20)8-6-13/h2-9,11,23H,10H2,1H3
InChIKeyIHBPWYOVLKHGMF-UHFFFAOYSA-N
MW391.86 g/mol
LogP3.72
Rot. Bonds5

About 3-chloro-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-2-methylbenzenesulfonamide

3-chloro-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-2-methylbenzenesulfonamide (PubChem CID 122263199) has the molecular formula C18H15ClFN3O2S and a molecular weight of 391.86 g/mol. Its IUPAC name is 3-chloro-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-2-methylbenzenesulfonamide
PubChem CID122263199
Molecular FormulaC18H15ClFN3O2S
Molecular Weight391.86 g/mol
Exact Mass391.06
IUPAC Name3-chloro-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)NCc1cc(-c2ccc(F)cc2)ncn1
InChIInChI=1S/C18H15ClFN3O2S/c1-12-16(19)3-2-4-18(12)26(24,25)23-10-15-9-17(22-11-21-15)13-5-7-14(20)8-6-13/h2-9,11,23H,10H2,1H3
InChIKeyIHBPWYOVLKHGMF-UHFFFAOYSA-N
XLogP3.72
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-2,4,6-trimethylbenzenesulfonamide
CID 122263139
2-chloro-N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]benzenesulfonamide
CID 122262679
4-fluoro-2-methyl-N-[(6-phenylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 122262233
2-fluoro-N-[(6-phenylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 122262156
3,4-difluoro-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]benzenesulfonamide
CID 122263214
N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]naphthalene-2-sulfonamide
CID 122263168
2,5-dichloro-N-[(6-phenylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 122262163
N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]naphthalene-1-sulfonamide
CID 122262719
2-chloro-N-[(6-phenylpyrimidin-4-yl)methyl]-5-(trifluoromethyl)benzenesulfonamide
CID 122262182
N-[(6-phenylpyrimidin-4-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 122262229
2,3-dichloro-N-[[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazol-2-yl]methyl]benzenesulfonamide
CID 90547700
N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-2,4-dimethylbenzenesulfonamide
CID 122262639

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-2-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-2-methylbenzenesulfonamide (CID 122263199) is 3-chloro-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-2-methylbenzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)NCc1cc(-c2ccc(F)cc2)ncn1.
What is the InChIKey of 3-chloro-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-2-methylbenzenesulfonamide?
The InChIKey is IHBPWYOVLKHGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN3O2S/c1-12-16(19)3-2-4-18(12)26(24,25)23-10-15-9-17(22-11-21-15)13-5-7-14(20)8-6-13/h2-9,11,23H,10H2,1H3.
What are the key properties of 3-chloro-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-2-methylbenzenesulfonamide?
3-chloro-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-2-methylbenzenesulfonamide has a molecular weight of 391.86 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 122263199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).