4-bromo-N-[3-[[4-(1,3-diphenylpyrazol-4-yl)-2-pyridinyl]amino]propyl]benzenesulfonamide

C29H26BrN5O2S — CID 155806992

IUPAC4-bromo-N-[3-[[4-(1,3-diphenylpyrazol-4-yl)-2-pyridinyl]amino]propyl]benzenesulfonamide
SMILESO=S(=O)(NCCCNc1cc(-c2cn(-c3ccccc3)nc2-c2ccccc2)ccn1)c1ccc(Br)cc1
InChIInChI=1S/C29H26BrN5O2S/c30-24-12-14-26(15-13-24)38(36,37)33-18-7-17-31-28-20-23(16-19-32-28)27-21-35(25-10-5-2-6-11-25)34-29(27)22-8-3-1-4-9-22/h1-6,8-16,19-21,33H,7,17-18H2,(H,31,32)
InChIKeyOTTWGXYYRHBFQM-UHFFFAOYSA-N
MW588.53 g/mol
LogP6.14
Rot. Bonds10

About 4-bromo-N-[3-[[4-(1,3-diphenylpyrazol-4-yl)-2-pyridinyl]amino]propyl]benzenesulfonamide

4-bromo-N-[3-[[4-(1,3-diphenylpyrazol-4-yl)-2-pyridinyl]amino]propyl]benzenesulfonamide (PubChem CID 155806992) has the molecular formula C29H26BrN5O2S and a molecular weight of 588.53 g/mol. Its IUPAC name is 4-bromo-N-[3-[[4-(1,3-diphenylpyrazol-4-yl)-2-pyridinyl]amino]propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[3-[[4-(1,3-diphenylpyrazol-4-yl)-2-pyridinyl]amino]propyl]benzenesulfonamide
PubChem CID155806992
Molecular FormulaC29H26BrN5O2S
Molecular Weight588.53 g/mol
Exact Mass587.10
IUPAC Name4-bromo-N-[3-[[4-(1,3-diphenylpyrazol-4-yl)-2-pyridinyl]amino]propyl]benzenesulfonamide
SMILESO=S(=O)(NCCCNc1cc(-c2cn(-c3ccccc3)nc2-c2ccccc2)ccn1)c1ccc(Br)cc1
InChIInChI=1S/C29H26BrN5O2S/c30-24-12-14-26(15-13-24)38(36,37)33-18-7-17-31-28-20-23(16-19-32-28)27-21-35(25-10-5-2-6-11-25)34-29(27)22-8-3-1-4-9-22/h1-6,8-16,19-21,33H,7,17-18H2,(H,31,32)
InChIKeyOTTWGXYYRHBFQM-UHFFFAOYSA-N
XLogP6.14
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.53
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[2-[[4-(1,3-diphenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]benzenesulfonamide
CID 155816399
N-[3-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]naphthalene-1-sulfonamide
CID 155813390
N-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide
CID 155810179
4-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzenesulfonamide
CID 17374702
3-methoxy-N-[3-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzamide
CID 155807269
N-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]benzamide
CID 155810123
N-butyl-1,3-diphenylpyrazole-4-sulfonamide
CID 42349141
N-[3-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-3-fluorobenzenesulfonamide
CID 166593688
N-[(1,3-diphenylpyrazol-4-yl)methyl]benzenesulfonamide
CID 22203873
4-chloro-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzenesulfonamide
CID 19577912
N'-[4-(1-tert-butyl-3-phenylpyrazol-4-yl)-2-pyridinyl]ethane-1,2-diamine
CID 156587764
4-chloro-N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide
CID 162668555

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[[4-(1,3-diphenylpyrazol-4-yl)-2-pyridinyl]amino]propyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[3-[[4-(1,3-diphenylpyrazol-4-yl)-2-pyridinyl]amino]propyl]benzenesulfonamide (CID 155806992) is 4-bromo-N-[3-[[4-(1,3-diphenylpyrazol-4-yl)-2-pyridinyl]amino]propyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[3-[[4-(1,3-diphenylpyrazol-4-yl)-2-pyridinyl]amino]propyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[3-[[4-(1,3-diphenylpyrazol-4-yl)-2-pyridinyl]amino]propyl]benzenesulfonamide is O=S(=O)(NCCCNc1cc(-c2cn(-c3ccccc3)nc2-c2ccccc2)ccn1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[3-[[4-(1,3-diphenylpyrazol-4-yl)-2-pyridinyl]amino]propyl]benzenesulfonamide?
The InChIKey is OTTWGXYYRHBFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrN5O2S/c30-24-12-14-26(15-13-24)38(36,37)33-18-7-17-31-28-20-23(16-19-32-28)27-21-35(25-10-5-2-6-11-25)34-29(27)22-8-3-1-4-9-22/h1-6,8-16,19-21,33H,7,17-18H2,(H,31,32).
What are the key properties of 4-bromo-N-[3-[[4-(1,3-diphenylpyrazol-4-yl)-2-pyridinyl]amino]propyl]benzenesulfonamide?
4-bromo-N-[3-[[4-(1,3-diphenylpyrazol-4-yl)-2-pyridinyl]amino]propyl]benzenesulfonamide has a molecular weight of 588.53 g/mol, XLogP of 6.14, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[[4-(1,3-diphenylpyrazol-4-yl)-2-pyridinyl]amino]propyl]benzenesulfonamide is sourced from PubChem (CID 155806992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).