N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-4-methylbenzenesulfonamide

C17H15ClFN3O2S — CID 5241661

IUPACN-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cnn(Cc3ccc(F)cc3Cl)c2)cc1
InChIInChI=1S/C17H15ClFN3O2S/c1-12-2-6-16(7-3-12)25(23,24)21-15-9-20-22(11-15)10-13-4-5-14(19)8-17(13)18/h2-9,11,21H,10H2,1H3
InChIKeyCMTGGHKSCOVZGQ-UHFFFAOYSA-N
MW379.84 g/mol
LogP3.83
Rot. Bonds5

About N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-4-methylbenzenesulfonamide

N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-4-methylbenzenesulfonamide (PubChem CID 5241661) has the molecular formula C17H15ClFN3O2S and a molecular weight of 379.84 g/mol. Its IUPAC name is N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-4-methylbenzenesulfonamide
PubChem CID5241661
Molecular FormulaC17H15ClFN3O2S
Molecular Weight379.84 g/mol
Exact Mass379.06
IUPAC NameN-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cnn(Cc3ccc(F)cc3Cl)c2)cc1
InChIInChI=1S/C17H15ClFN3O2S/c1-12-2-6-16(7-3-12)25(23,24)21-15-9-20-22(11-15)10-13-4-5-14(19)8-17(13)18/h2-9,11,21H,10H2,1H3
InChIKeyCMTGGHKSCOVZGQ-UHFFFAOYSA-N
XLogP3.83
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.84
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-4-methylbenzenesulfonamide (CID 5241661) is N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cnn(Cc3ccc(F)cc3Cl)c2)cc1.
What is the InChIKey of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-4-methylbenzenesulfonamide?
The InChIKey is CMTGGHKSCOVZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN3O2S/c1-12-2-6-16(7-3-12)25(23,24)21-15-9-20-22(11-15)10-13-4-5-14(19)8-17(13)18/h2-9,11,21H,10H2,1H3.
What are the key properties of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-4-methylbenzenesulfonamide?
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-4-methylbenzenesulfonamide has a molecular weight of 379.84 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 5241661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).