N-[2-[[4-[1-ethyl-3-(3-hydroxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]ethyl]naphthalene-1-sulfonamide

C28H27N5O3S — CID 162395713

IUPACN-[2-[[4-[1-ethyl-3-(3-hydroxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]ethyl]naphthalene-1-sulfonamide
SMILESCCn1cc(-c2ccnc(NCCNS(=O)(=O)c3cccc4ccccc34)c2)c(-c2cccc(O)c2)n1
InChIInChI=1S/C28H27N5O3S/c1-2-33-19-25(28(32-33)22-9-5-10-23(34)17-22)21-13-14-29-27(18-21)30-15-16-31-37(35,36)26-12-6-8-20-7-3-4-11-24(20)26/h3-14,17-19,31,34H,2,15-16H2,1H3,(H,29,30)
InChIKeyJLRFPXMNOXQYDB-UHFFFAOYSA-N
MW513.62 g/mol
LogP4.88
Rot. Bonds9

About N-[2-[[4-[1-ethyl-3-(3-hydroxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]ethyl]naphthalene-1-sulfonamide

N-[2-[[4-[1-ethyl-3-(3-hydroxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]ethyl]naphthalene-1-sulfonamide (PubChem CID 162395713) has the molecular formula C28H27N5O3S and a molecular weight of 513.62 g/mol. Its IUPAC name is N-[2-[[4-[1-ethyl-3-(3-hydroxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]ethyl]naphthalene-1-sulfonamide.

Molecular Properties

Compound NameN-[2-[[4-[1-ethyl-3-(3-hydroxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]ethyl]naphthalene-1-sulfonamide
PubChem CID162395713
Molecular FormulaC28H27N5O3S
Molecular Weight513.62 g/mol
Exact Mass513.18
IUPAC NameN-[2-[[4-[1-ethyl-3-(3-hydroxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]ethyl]naphthalene-1-sulfonamide
SMILESCCn1cc(-c2ccnc(NCCNS(=O)(=O)c3cccc4ccccc34)c2)c(-c2cccc(O)c2)n1
InChIInChI=1S/C28H27N5O3S/c1-2-33-19-25(28(32-33)22-9-5-10-23(34)17-22)21-13-14-29-27(18-21)30-15-16-31-37(35,36)26-12-6-8-20-7-3-4-11-24(20)26/h3-14,17-19,31,34H,2,15-16H2,1H3,(H,29,30)
InChIKeyJLRFPXMNOXQYDB-UHFFFAOYSA-N
XLogP4.88
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[1-ethyl-3-(3-hydroxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]ethyl]naphthalene-1-sulfonamide?
The IUPAC name of N-[2-[[4-[1-ethyl-3-(3-hydroxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]ethyl]naphthalene-1-sulfonamide (CID 162395713) is N-[2-[[4-[1-ethyl-3-(3-hydroxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]ethyl]naphthalene-1-sulfonamide.
What is the SMILES notation for N-[2-[[4-[1-ethyl-3-(3-hydroxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]ethyl]naphthalene-1-sulfonamide?
The canonical SMILES for N-[2-[[4-[1-ethyl-3-(3-hydroxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]ethyl]naphthalene-1-sulfonamide is CCn1cc(-c2ccnc(NCCNS(=O)(=O)c3cccc4ccccc34)c2)c(-c2cccc(O)c2)n1.
What is the InChIKey of N-[2-[[4-[1-ethyl-3-(3-hydroxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]ethyl]naphthalene-1-sulfonamide?
The InChIKey is JLRFPXMNOXQYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3S/c1-2-33-19-25(28(32-33)22-9-5-10-23(34)17-22)21-13-14-29-27(18-21)30-15-16-31-37(35,36)26-12-6-8-20-7-3-4-11-24(20)26/h3-14,17-19,31,34H,2,15-16H2,1H3,(H,29,30).
What are the key properties of N-[2-[[4-[1-ethyl-3-(3-hydroxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]ethyl]naphthalene-1-sulfonamide?
N-[2-[[4-[1-ethyl-3-(3-hydroxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]ethyl]naphthalene-1-sulfonamide has a molecular weight of 513.62 g/mol, XLogP of 4.88, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[1-ethyl-3-(3-hydroxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]ethyl]naphthalene-1-sulfonamide is sourced from PubChem (CID 162395713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).