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

C29H35N5O4S — CID 166593611

IUPACN-[3-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCNc2cc(-c3cn(C(C)(C)C)nc3-c3cccc(OC)c3)ccn2)cc1
InChIInChI=1S/C29H35N5O4S/c1-29(2,3)34-20-26(28(33-34)22-8-6-9-24(18-22)38-5)21-14-17-31-27(19-21)30-15-7-16-32-39(35,36)25-12-10-23(37-4)11-13-25/h6,8-14,17-20,32H,7,15-16H2,1-5H3,(H,30,31)
InChIKeyDUTXXVCDKUBZCY-UHFFFAOYSA-N
MW549.70 g/mol
LogP5.16
Rot. Bonds11

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

N-[3-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-4-methoxybenzenesulfonamide (PubChem CID 166593611) has the molecular formula C29H35N5O4S and a molecular weight of 549.70 g/mol. Its IUPAC name is N-[3-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-4-methoxybenzenesulfonamide
PubChem CID166593611
Molecular FormulaC29H35N5O4S
Molecular Weight549.70 g/mol
Exact Mass549.24
IUPAC NameN-[3-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCNc2cc(-c3cn(C(C)(C)C)nc3-c3cccc(OC)c3)ccn2)cc1
InChIInChI=1S/C29H35N5O4S/c1-29(2,3)34-20-26(28(33-34)22-8-6-9-24(18-22)38-5)21-14-17-31-27(19-21)30-15-7-16-32-39(35,36)25-12-10-23(37-4)11-13-25/h6,8-14,17-20,32H,7,15-16H2,1-5H3,(H,30,31)
InChIKeyDUTXXVCDKUBZCY-UHFFFAOYSA-N
XLogP5.16
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.70
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2,5-Difluoro-4-{[(1S*,2R*)-2-(1-methyl-1H-pyrazol-5-yl)cyclohexyl]oxy}-N-(pyrimidin-4-yl)benzenesulfonamide
CID 71711783
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-Fluoro-5-methyl-4-{[(1S*,2R*)-2-(1-methyl-1H-pyrazol-5-yl)cyclohexyl]oxy}-N-(pyrimidin-4-yl)benzenesulfonamide
CID 89963585
2-[3-(3-Methoxy-5-methylphenyl)-4-[6-(2-methylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile
CID 118726561
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
3-[[4-(3-Methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 137654966
N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide
CID 162644148

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-methoxybenzenesulfonamide?
The IUPAC name of N-[3-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-4-methoxybenzenesulfonamide (CID 166593611) is N-[3-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[3-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[3-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCCCNc2cc(-c3cn(C(C)(C)C)nc3-c3cccc(OC)c3)ccn2)cc1.
What is the InChIKey of N-[3-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-4-methoxybenzenesulfonamide?
The InChIKey is DUTXXVCDKUBZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O4S/c1-29(2,3)34-20-26(28(33-34)22-8-6-9-24(18-22)38-5)21-14-17-31-27(19-21)30-15-7-16-32-39(35,36)25-12-10-23(37-4)11-13-25/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-methoxybenzenesulfonamide?
N-[3-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-4-methoxybenzenesulfonamide has a molecular weight of 549.70 g/mol, XLogP of 5.16, 11 rotatable bonds, 2 hydrogen bond donors, and 8 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-methoxybenzenesulfonamide is sourced from PubChem (CID 166593611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).