N-[4-[4-(3-chloroanilino)-1H-pyrazol-5-yl]phenyl]-4-methylbenzenesulfonamide

C22H19ClN4O2S — CID 67645185

IUPACN-[4-[4-(3-chloroanilino)-1H-pyrazol-5-yl]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(-c3[nH]ncc3Nc3cccc(Cl)c3)cc2)cc1
InChIInChI=1S/C22H19ClN4O2S/c1-15-5-11-20(12-6-15)30(28,29)27-18-9-7-16(8-10-18)22-21(14-24-26-22)25-19-4-2-3-17(23)13-19/h2-14,25,27H,1H3,(H,24,26)
InChIKeyACQLKYWFUUVVAU-UHFFFAOYSA-N
MW438.94 g/mol
LogP5.58
Rot. Bonds6

About N-[4-[4-(3-chloroanilino)-1H-pyrazol-5-yl]phenyl]-4-methylbenzenesulfonamide

N-[4-[4-(3-chloroanilino)-1H-pyrazol-5-yl]phenyl]-4-methylbenzenesulfonamide (PubChem CID 67645185) has the molecular formula C22H19ClN4O2S and a molecular weight of 438.94 g/mol. Its IUPAC name is N-[4-[4-(3-chloroanilino)-1H-pyrazol-5-yl]phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-(3-chloroanilino)-1H-pyrazol-5-yl]phenyl]-4-methylbenzenesulfonamide
PubChem CID67645185
Molecular FormulaC22H19ClN4O2S
Molecular Weight438.94 g/mol
Exact Mass438.09
IUPAC NameN-[4-[4-(3-chloroanilino)-1H-pyrazol-5-yl]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(-c3[nH]ncc3Nc3cccc(Cl)c3)cc2)cc1
InChIInChI=1S/C22H19ClN4O2S/c1-15-5-11-20(12-6-15)30(28,29)27-18-9-7-16(8-10-18)22-21(14-24-26-22)25-19-4-2-3-17(23)13-19/h2-14,25,27H,1H3,(H,24,26)
InChIKeyACQLKYWFUUVVAU-UHFFFAOYSA-N
XLogP5.58
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.94
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-chloroanilino)-1H-pyrazol-5-yl]phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-[4-(3-chloroanilino)-1H-pyrazol-5-yl]phenyl]-4-methylbenzenesulfonamide (CID 67645185) is N-[4-[4-(3-chloroanilino)-1H-pyrazol-5-yl]phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[4-(3-chloroanilino)-1H-pyrazol-5-yl]phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[4-(3-chloroanilino)-1H-pyrazol-5-yl]phenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(-c3[nH]ncc3Nc3cccc(Cl)c3)cc2)cc1.
What is the InChIKey of N-[4-[4-(3-chloroanilino)-1H-pyrazol-5-yl]phenyl]-4-methylbenzenesulfonamide?
The InChIKey is ACQLKYWFUUVVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O2S/c1-15-5-11-20(12-6-15)30(28,29)27-18-9-7-16(8-10-18)22-21(14-24-26-22)25-19-4-2-3-17(23)13-19/h2-14,25,27H,1H3,(H,24,26).
What are the key properties of N-[4-[4-(3-chloroanilino)-1H-pyrazol-5-yl]phenyl]-4-methylbenzenesulfonamide?
N-[4-[4-(3-chloroanilino)-1H-pyrazol-5-yl]phenyl]-4-methylbenzenesulfonamide has a molecular weight of 438.94 g/mol, XLogP of 5.58, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-chloroanilino)-1H-pyrazol-5-yl]phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 67645185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).