N-[3-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]naphthalene-1-sulfonamide

C34H31N5O3S — CID 155813390

IUPACN-[3-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]naphthalene-1-sulfonamide
SMILESCOc1cccc(-c2nn(-c3ccccc3)cc2-c2ccnc(NCCCNS(=O)(=O)c3cccc4ccccc34)c2)c1
InChIInChI=1S/C34H31N5O3S/c1-42-29-15-7-12-27(22-29)34-31(24-39(38-34)28-13-3-2-4-14-28)26-18-21-36-33(23-26)35-19-9-20-37-43(40,41)32-17-8-11-25-10-5-6-16-30(25)32/h2-8,10-18,21-24,37H,9,19-20H2,1H3,(H,35,36)
InChIKeyWSGCHKYVSOJMEU-UHFFFAOYSA-N
MW589.72 g/mol
LogP6.54
Rot. Bonds11

About N-[3-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]naphthalene-1-sulfonamide

N-[3-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]naphthalene-1-sulfonamide (PubChem CID 155813390) has the molecular formula C34H31N5O3S and a molecular weight of 589.72 g/mol. Its IUPAC name is N-[3-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]naphthalene-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]naphthalene-1-sulfonamide
PubChem CID155813390
Molecular FormulaC34H31N5O3S
Molecular Weight589.72 g/mol
Exact Mass589.21
IUPAC NameN-[3-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]naphthalene-1-sulfonamide
SMILESCOc1cccc(-c2nn(-c3ccccc3)cc2-c2ccnc(NCCCNS(=O)(=O)c3cccc4ccccc34)c2)c1
InChIInChI=1S/C34H31N5O3S/c1-42-29-15-7-12-27(22-29)34-31(24-39(38-34)28-13-3-2-4-14-28)26-18-21-36-33(23-26)35-19-9-20-37-43(40,41)32-17-8-11-25-10-5-6-16-30(25)32/h2-8,10-18,21-24,37H,9,19-20H2,1H3,(H,35,36)
InChIKeyWSGCHKYVSOJMEU-UHFFFAOYSA-N
XLogP6.54
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.72
LogP ≤ 56.54
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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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]naphthalene-1-sulfonamide?
The IUPAC name of N-[3-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]naphthalene-1-sulfonamide (CID 155813390) is N-[3-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]naphthalene-1-sulfonamide.
What is the SMILES notation for N-[3-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]naphthalene-1-sulfonamide?
The canonical SMILES for N-[3-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]naphthalene-1-sulfonamide is COc1cccc(-c2nn(-c3ccccc3)cc2-c2ccnc(NCCCNS(=O)(=O)c3cccc4ccccc34)c2)c1.
What is the InChIKey of N-[3-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]naphthalene-1-sulfonamide?
The InChIKey is WSGCHKYVSOJMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N5O3S/c1-42-29-15-7-12-27(22-29)34-31(24-39(38-34)28-13-3-2-4-14-28)26-18-21-36-33(23-26)35-19-9-20-37-43(40,41)32-17-8-11-25-10-5-6-16-30(25)32/h2-8,10-18,21-24,37H,9,19-20H2,1H3,(H,35,36).
What are the key properties of N-[3-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]naphthalene-1-sulfonamide?
N-[3-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]naphthalene-1-sulfonamide has a molecular weight of 589.72 g/mol, XLogP of 6.54, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]naphthalene-1-sulfonamide is sourced from PubChem (CID 155813390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).