3-[4-[5-methyl-3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide

C25H25N5O3S — CID 166490742

IUPAC3-[4-[5-methyl-3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide
SMILESCc1[nH]nc(-c2ccnc(N3CCOCC3)c2)c1-c1ccc(-c2cccc(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C25H25N5O3S/c1-17-24(19-7-5-18(6-8-19)20-3-2-4-22(15-20)34(26,31)32)25(29-28-17)21-9-10-27-23(16-21)30-11-13-33-14-12-30/h2-10,15-16H,11-14H2,1H3,(H,28,29)(H2,26,31,32)
InChIKeyKDJOKPCNVMCTCD-UHFFFAOYSA-N
MW475.57 g/mol
LogP3.60
Rot. Bonds5

About 3-[4-[5-methyl-3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide

3-[4-[5-methyl-3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide (PubChem CID 166490742) has the molecular formula C25H25N5O3S and a molecular weight of 475.57 g/mol. Its IUPAC name is 3-[4-[5-methyl-3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[4-[5-methyl-3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide
PubChem CID166490742
Molecular FormulaC25H25N5O3S
Molecular Weight475.57 g/mol
Exact Mass475.17
IUPAC Name3-[4-[5-methyl-3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide
SMILESCc1[nH]nc(-c2ccnc(N3CCOCC3)c2)c1-c1ccc(-c2cccc(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C25H25N5O3S/c1-17-24(19-7-5-18(6-8-19)20-3-2-4-22(15-20)34(26,31)32)25(29-28-17)21-9-10-27-23(16-21)30-11-13-33-14-12-30/h2-10,15-16H,11-14H2,1H3,(H,28,29)(H2,26,31,32)
InChIKeyKDJOKPCNVMCTCD-UHFFFAOYSA-N
XLogP3.60
TPSA114.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-methyl-3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide?
The IUPAC name of 3-[4-[5-methyl-3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide (CID 166490742) is 3-[4-[5-methyl-3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 3-[4-[5-methyl-3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 3-[4-[5-methyl-3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide is Cc1[nH]nc(-c2ccnc(N3CCOCC3)c2)c1-c1ccc(-c2cccc(S(N)(=O)=O)c2)cc1.
What is the InChIKey of 3-[4-[5-methyl-3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide?
The InChIKey is KDJOKPCNVMCTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3S/c1-17-24(19-7-5-18(6-8-19)20-3-2-4-22(15-20)34(26,31)32)25(29-28-17)21-9-10-27-23(16-21)30-11-13-33-14-12-30/h2-10,15-16H,11-14H2,1H3,(H,28,29)(H2,26,31,32).
What are the key properties of 3-[4-[5-methyl-3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide?
3-[4-[5-methyl-3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide has a molecular weight of 475.57 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-methyl-3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 166490742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).