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

C27H29N5O3S — CID 166490587

IUPAC2,3-dimethyl-4-[4-[5-methyl-3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide
SMILESCc1[nH]nc(-c2ccnc(N3CCOCC3)c2)c1-c1ccc(-c2ccc(S(N)(=O)=O)c(C)c2C)cc1
InChIInChI=1S/C27H29N5O3S/c1-17-18(2)24(36(28,33)34)9-8-23(17)20-4-6-21(7-5-20)26-19(3)30-31-27(26)22-10-11-29-25(16-22)32-12-14-35-15-13-32/h4-11,16H,12-15H2,1-3H3,(H,30,31)(H2,28,33,34)
InChIKeyJZVCVAXFWVCKGO-UHFFFAOYSA-N
MW503.63 g/mol
LogP4.21
Rot. Bonds5

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

2,3-dimethyl-4-[4-[5-methyl-3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide (PubChem CID 166490587) has the molecular formula C27H29N5O3S and a molecular weight of 503.63 g/mol. Its IUPAC name is 2,3-dimethyl-4-[4-[5-methyl-3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,3-dimethyl-4-[4-[5-methyl-3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide
PubChem CID166490587
Molecular FormulaC27H29N5O3S
Molecular Weight503.63 g/mol
Exact Mass503.20
IUPAC Name2,3-dimethyl-4-[4-[5-methyl-3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide
SMILESCc1[nH]nc(-c2ccnc(N3CCOCC3)c2)c1-c1ccc(-c2ccc(S(N)(=O)=O)c(C)c2C)cc1
InChIInChI=1S/C27H29N5O3S/c1-17-18(2)24(36(28,33)34)9-8-23(17)20-4-6-21(7-5-20)26-19(3)30-31-27(26)22-10-11-29-25(16-22)32-12-14-35-15-13-32/h4-11,16H,12-15H2,1-3H3,(H,30,31)(H2,28,33,34)
InChIKeyJZVCVAXFWVCKGO-UHFFFAOYSA-N
XLogP4.21
TPSA114.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.63
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,3-dimethyl-4-[4-(5-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide
CID 166490564
2,3-dimethyl-4-[4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide
CID 166490568
2,3-dimethyl-4-[4-[5-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide
CID 166490659
2,3-dimethyl-4-[4-[5-methyl-3-(2-methyl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide
CID 166490660
3-[4-[5-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide
CID 166490685
3,4-dimethyl-5-[4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide
CID 166490686
3-[4-[5-methyl-3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide
CID 166490742
N-(3-((1H-pyrazol-3-yl)methyl)-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-yl)-6-morpholinopyridine-3-sulfonamide
CID 45102708
2-methyl-5-(4-morpholin-4-ylphthalazin-1-yl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 5737914
N-(2-ethylpyrazol-3-yl)-6-(4-morpholin-4-ylsulfonylphenyl)quinolin-4-amine
CID 134153741
3-(6-morpholinopyridin-3-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 118266116
US10112926, Example 30
CID 118470588

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-[4-[5-methyl-3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide?
The IUPAC name of 2,3-dimethyl-4-[4-[5-methyl-3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide (CID 166490587) is 2,3-dimethyl-4-[4-[5-methyl-3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2,3-dimethyl-4-[4-[5-methyl-3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 2,3-dimethyl-4-[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(-c2ccc(S(N)(=O)=O)c(C)c2C)cc1.
What is the InChIKey of 2,3-dimethyl-4-[4-[5-methyl-3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide?
The InChIKey is JZVCVAXFWVCKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3S/c1-17-18(2)24(36(28,33)34)9-8-23(17)20-4-6-21(7-5-20)26-19(3)30-31-27(26)22-10-11-29-25(16-22)32-12-14-35-15-13-32/h4-11,16H,12-15H2,1-3H3,(H,30,31)(H2,28,33,34).
What are the key properties of 2,3-dimethyl-4-[4-[5-methyl-3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide?
2,3-dimethyl-4-[4-[5-methyl-3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide has a molecular weight of 503.63 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-[4-[5-methyl-3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 166490587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).