N-[2-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]ethyl]-4-methylbenzenesulfonamide

C28H33N5O3S — CID 166593607

IUPACN-[2-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]ethyl]-4-methylbenzenesulfonamide
SMILESCOc1cccc(-c2nn(C(C)(C)C)cc2-c2ccnc(NCCNS(=O)(=O)c3ccc(C)cc3)c2)c1
InChIInChI=1S/C28H33N5O3S/c1-20-9-11-24(12-10-20)37(34,35)31-16-15-30-26-18-21(13-14-29-26)25-19-33(28(2,3)4)32-27(25)22-7-6-8-23(17-22)36-5/h6-14,17-19,31H,15-16H2,1-5H3,(H,29,30)
InChIKeyTUJGECVHQDOFPC-UHFFFAOYSA-N
MW519.67 g/mol
LogP5.07
Rot. Bonds9

About N-[2-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]ethyl]-4-methylbenzenesulfonamide

N-[2-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]ethyl]-4-methylbenzenesulfonamide (PubChem CID 166593607) has the molecular formula C28H33N5O3S and a molecular weight of 519.67 g/mol. Its IUPAC name is N-[2-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]ethyl]-4-methylbenzenesulfonamide
PubChem CID166593607
Molecular FormulaC28H33N5O3S
Molecular Weight519.67 g/mol
Exact Mass519.23
IUPAC NameN-[2-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]ethyl]-4-methylbenzenesulfonamide
SMILESCOc1cccc(-c2nn(C(C)(C)C)cc2-c2ccnc(NCCNS(=O)(=O)c3ccc(C)cc3)c2)c1
InChIInChI=1S/C28H33N5O3S/c1-20-9-11-24(12-10-20)37(34,35)31-16-15-30-26-18-21(13-14-29-26)25-19-33(28(2,3)4)32-27(25)22-7-6-8-23(17-22)36-5/h6-14,17-19,31H,15-16H2,1-5H3,(H,29,30)
InChIKeyTUJGECVHQDOFPC-UHFFFAOYSA-N
XLogP5.07
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.67
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-{2-[5-(4-methoxyphenyl)-2-(pyridin-4-yl)-1H-imidazol-4-yl]ethyl}-4-pentylbenzene-1-sulfonamide
CID 24825356
N-{2-[5-(4-methoxyphenyl)-2-(pyridin-3-yl)-1H-imidazol-4-yl]ethyl}-4-pentylbenzene-1-sulfonamide
CID 24825358
N-{2-[5-(4-methoxyphenyl)-2-(pyridin-2-yl)-1H-imidazol-4-yl]ethyl}-4-pentylbenzene-1-sulfonamide
CID 24825357
4-[[[3-(3-Methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzenesulfonamide
CID 25206490
4-[[[3-(4-Methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]amino]methyl]benzenesulfonamide
CID 44530410
3-cyano-4-[3-[2-ethyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]-N-(5-fluoropyridin-2-yl)benzenesulfonamide
CID 71717992
N-[2-(4-{1-[(4-methoxyphenyl)sulfonyl]-1H-pyrazol-3-yl}phenoxy)ethyl]-N-methyl-2-pyridinamine
CID 1481459
N-(2-{4-[1-(mesitylsulfonyl)-1H-pyrazol-3-yl]phenoxy}ethyl)-N-methyl-2-pyridinamine
CID 1481484
2-(4-methoxyphenyl)-5-methyl-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]pyrazole-3-carboxamide
CID 9804434
N-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-N-methyl-1-pyrimidin-4-ylethanamine
CID 16192321
2,5-dimethoxy-N-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}benzenesulfonamide
CID 24790574
3-{5-Amino-3-[4-(4-methoxy-benzenesulfonylamino)-phenyl]-pyrazol-1-yl}-1-trifluoromethyl-pyrazin-1-ium
CID 44312687

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]ethyl]-4-methylbenzenesulfonamide (CID 166593607) is N-[2-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]ethyl]-4-methylbenzenesulfonamide is COc1cccc(-c2nn(C(C)(C)C)cc2-c2ccnc(NCCNS(=O)(=O)c3ccc(C)cc3)c2)c1.
What is the InChIKey of N-[2-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]ethyl]-4-methylbenzenesulfonamide?
The InChIKey is TUJGECVHQDOFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3S/c1-20-9-11-24(12-10-20)37(34,35)31-16-15-30-26-18-21(13-14-29-26)25-19-33(28(2,3)4)32-27(25)22-7-6-8-23(17-22)36-5/h6-14,17-19,31H,15-16H2,1-5H3,(H,29,30).
What are the key properties of N-[2-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]ethyl]-4-methylbenzenesulfonamide?
N-[2-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]ethyl]-4-methylbenzenesulfonamide has a molecular weight of 519.67 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 166593607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).