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

C29H35N5O3S — CID 166593597

IUPACN-[3-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-4-methylbenzenesulfonamide
SMILESCOc1cccc(-c2nn(C(C)(C)C)cc2-c2ccnc(NCCCNS(=O)(=O)c3ccc(C)cc3)c2)c1
InChIInChI=1S/C29H35N5O3S/c1-21-10-12-25(13-11-21)38(35,36)32-16-7-15-30-27-19-22(14-17-31-27)26-20-34(29(2,3)4)33-28(26)23-8-6-9-24(18-23)37-5/h6,8-14,17-20,32H,7,15-16H2,1-5H3,(H,30,31)
InChIKeyKYLQRFOUONPOTM-UHFFFAOYSA-N
MW533.70 g/mol
LogP5.46
Rot. Bonds10

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

N-[3-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-4-methylbenzenesulfonamide (PubChem CID 166593597) has the molecular formula C29H35N5O3S and a molecular weight of 533.70 g/mol. Its IUPAC name is N-[3-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-4-methylbenzenesulfonamide
PubChem CID166593597
Molecular FormulaC29H35N5O3S
Molecular Weight533.70 g/mol
Exact Mass533.25
IUPAC NameN-[3-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-4-methylbenzenesulfonamide
SMILESCOc1cccc(-c2nn(C(C)(C)C)cc2-c2ccnc(NCCCNS(=O)(=O)c3ccc(C)cc3)c2)c1
InChIInChI=1S/C29H35N5O3S/c1-21-10-12-25(13-11-21)38(35,36)32-16-7-15-30-27-19-22(14-17-31-27)26-20-34(29(2,3)4)33-28(26)23-8-6-9-24(18-23)37-5/h6,8-14,17-20,32H,7,15-16H2,1-5H3,(H,30,31)
InChIKeyKYLQRFOUONPOTM-UHFFFAOYSA-N
XLogP5.46
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.70
LogP ≤ 55.46
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

[8-(4-Methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(4-methoxy-phenyl)-amine
CID 57502381
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
3-fluoro-4-[4-fluoro-2-(2-methylpyrazol-3-yl)phenoxy]-N-pyrimidin-4-ylbenzenesulfonamide
CID 71719223
2-[3-(3-Methoxy-5-methylphenyl)-4-[6-(2-methylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile
CID 118726561
US10239869, Example 10
CID 126668879
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
2,5-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
N-[4-(5-Amino-1-pyridin-2-yl-1H-pyrazol-3-yl)-phenyl]-4-methoxy-benzenesulfonamide
CID 44312927
N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-4-propylbenzenesulfonamide
CID 44525941

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-4-methylbenzenesulfonamide (CID 166593597) is N-[3-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-4-methylbenzenesulfonamide is COc1cccc(-c2nn(C(C)(C)C)cc2-c2ccnc(NCCCNS(=O)(=O)c3ccc(C)cc3)c2)c1.
What is the InChIKey of N-[3-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-4-methylbenzenesulfonamide?
The InChIKey is KYLQRFOUONPOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O3S/c1-21-10-12-25(13-11-21)38(35,36)32-16-7-15-30-27-19-22(14-17-31-27)26-20-34(29(2,3)4)33-28(26)23-8-6-9-24(18-23)37-5/h6,8-14,17-20,32H,7,15-16H2,1-5H3,(H,30,31).
What are the key properties of N-[3-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-4-methylbenzenesulfonamide?
N-[3-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-4-methylbenzenesulfonamide has a molecular weight of 533.70 g/mol, XLogP of 5.46, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 166593597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).