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

C28H32ClN5O3S — CID 166593703

IUPACN-[3-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-4-chlorobenzenesulfonamide
SMILESCOc1cccc(-c2nn(C(C)(C)C)cc2-c2ccnc(NCCCNS(=O)(=O)c3ccc(Cl)cc3)c2)c1
InChIInChI=1S/C28H32ClN5O3S/c1-28(2,3)34-19-25(27(33-34)21-7-5-8-23(17-21)37-4)20-13-16-31-26(18-20)30-14-6-15-32-38(35,36)24-11-9-22(29)10-12-24/h5,7-13,16-19,32H,6,14-15H2,1-4H3,(H,30,31)
InChIKeyIVIHUDPZHBSTDD-UHFFFAOYSA-N
MW554.12 g/mol
LogP5.81
Rot. Bonds10

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

N-[3-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-4-chlorobenzenesulfonamide (PubChem CID 166593703) has the molecular formula C28H32ClN5O3S and a molecular weight of 554.12 g/mol. Its IUPAC name is N-[3-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-4-chlorobenzenesulfonamide
PubChem CID166593703
Molecular FormulaC28H32ClN5O3S
Molecular Weight554.12 g/mol
Exact Mass553.19
IUPAC NameN-[3-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-4-chlorobenzenesulfonamide
SMILESCOc1cccc(-c2nn(C(C)(C)C)cc2-c2ccnc(NCCCNS(=O)(=O)c3ccc(Cl)cc3)c2)c1
InChIInChI=1S/C28H32ClN5O3S/c1-28(2,3)34-19-25(27(33-34)21-7-5-8-23(17-21)37-4)20-13-16-31-26(18-20)30-14-6-15-32-38(35,36)24-11-9-22(29)10-12-24/h5,7-13,16-19,32H,6,14-15H2,1-4H3,(H,30,31)
InChIKeyIVIHUDPZHBSTDD-UHFFFAOYSA-N
XLogP5.81
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.12
LogP ≤ 55.81
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

4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 71719244
N-[2-(4-{1-[(4-chlorophenyl)sulfonyl]-1H-pyrazol-3-yl}phenoxy)ethyl]-N-methyl-2-pyridinamine
CID 1481460
N-[4-(5-Amino-1-pyridin-2-yl-1H-pyrazol-3-yl)-phenyl]-4-methoxy-benzenesulfonamide
CID 44312927
4-chloro-N-[2-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]ethyl]benzenesulfonamide
CID 162659605
3-chloro-N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide
CID 162666135
4-chloro-N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide
CID 162668555
4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-N-(3,5-difluoro-2-pyridinyl)-3-fluorobenzenesulfonamide
CID 71716915
4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
CID 71717573
N-[2-(4-{1-[(2,6-dichlorophenyl)sulfonyl]-1H-pyrazol-3-yl}phenoxy)ethyl]-N-methyl-2-pyridinamine
CID 1481486
1-(3,4-Dichlorophenyl)-3-[3-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]urea
CID 155805454
4-chloro-N-[3-[[4-[3-(3-hydroxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide
CID 155807426
1-(3,4-Dichlorophenyl)-3-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]urea
CID 155807917

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-chlorobenzenesulfonamide?
The IUPAC name of N-[3-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-4-chlorobenzenesulfonamide (CID 166593703) is N-[3-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-[3-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-4-chlorobenzenesulfonamide?
The canonical SMILES for N-[3-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-4-chlorobenzenesulfonamide is COc1cccc(-c2nn(C(C)(C)C)cc2-c2ccnc(NCCCNS(=O)(=O)c3ccc(Cl)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-chlorobenzenesulfonamide?
The InChIKey is IVIHUDPZHBSTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN5O3S/c1-28(2,3)34-19-25(27(33-34)21-7-5-8-23(17-21)37-4)20-13-16-31-26(18-20)30-14-6-15-32-38(35,36)24-11-9-22(29)10-12-24/h5,7-13,16-19,32H,6,14-15H2,1-4H3,(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-chlorobenzenesulfonamide?
N-[3-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-4-chlorobenzenesulfonamide has a molecular weight of 554.12 g/mol, XLogP of 5.81, 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-chlorobenzenesulfonamide is sourced from PubChem (CID 166593703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).