[4-[[3-[(4-methoxyphenyl)sulfonylamino]-2-pyridinyl]amino]phenyl] hydrogen sulfate

C18H17N3O7S2 — CID 15294822

IUPAC[4-[[3-[(4-methoxyphenyl)sulfonylamino]-2-pyridinyl]amino]phenyl] hydrogen sulfate
SMILESCOc1ccc(S(=O)(=O)Nc2cccnc2Nc2ccc(OS(=O)(=O)O)cc2)cc1
InChIInChI=1S/C18H17N3O7S2/c1-27-14-8-10-16(11-9-14)29(22,23)21-17-3-2-12-19-18(17)20-13-4-6-15(7-5-13)28-30(24,25)26/h2-12,21H,1H3,(H,19,20)(H,24,25,26)
InChIKeyDVCWKDSYSZFIIE-UHFFFAOYSA-N
MW451.48 g/mol
LogP2.82
Rot. Bonds8

About [4-[[3-[(4-methoxyphenyl)sulfonylamino]-2-pyridinyl]amino]phenyl] hydrogen sulfate

[4-[[3-[(4-methoxyphenyl)sulfonylamino]-2-pyridinyl]amino]phenyl] hydrogen sulfate (PubChem CID 15294822) has the molecular formula C18H17N3O7S2 and a molecular weight of 451.48 g/mol. Its IUPAC name is [4-[[3-[(4-methoxyphenyl)sulfonylamino]-2-pyridinyl]amino]phenyl] hydrogen sulfate.

Molecular Properties

Compound Name[4-[[3-[(4-methoxyphenyl)sulfonylamino]-2-pyridinyl]amino]phenyl] hydrogen sulfate
PubChem CID15294822
Molecular FormulaC18H17N3O7S2
Molecular Weight451.48 g/mol
Exact Mass451.05
IUPAC Name[4-[[3-[(4-methoxyphenyl)sulfonylamino]-2-pyridinyl]amino]phenyl] hydrogen sulfate
SMILESCOc1ccc(S(=O)(=O)Nc2cccnc2Nc2ccc(OS(=O)(=O)O)cc2)cc1
InChIInChI=1S/C18H17N3O7S2/c1-27-14-8-10-16(11-9-14)29(22,23)21-17-3-2-12-19-18(17)20-13-4-6-15(7-5-13)28-30(24,25)26/h2-12,21H,1H3,(H,19,20)(H,24,25,26)
InChIKeyDVCWKDSYSZFIIE-UHFFFAOYSA-N
XLogP2.82
TPSA143.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-N-[2-(4-methoxyanilino)-3-pyridinyl]benzenesulfonamide
CID 15294805
4-methoxy-N-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]benzenesulfonamide
CID 15293874
4-ethoxy-N-[2-(4-hydroxyanilino)-3-pyridinyl]benzenesulfonamide
CID 15294863
4-methoxy-N-[2-(pyrimidin-2-ylamino)phenyl]benzenesulfonamide
CID 15293859
N-[2-[(4-methoxyphenyl)sulfonylamino]phenyl]-2-methylpyridine-3-carboxamide
CID 15293871
4-methoxy-N-(2-phenyl-3-pyridinyl)benzenesulfonamide
CID 154631921
N-[3-[(4-methoxyphenyl)sulfonylamino]-2-pyridinyl]-1-benzothiophene-2-sulfonamide
CID 56646090
N-benzo[h]quinolin-10-yl-4-methoxybenzenesulfonamide
CID 102274855
N-(4-anilinophenyl)-4-methoxybenzenesulfonamide
CID 1011074
4-methoxy-N-[3-(4-methylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 1398612
N-[2-(4-methoxyanilino)-3-pyridinyl]-2-(3,4,5-trimethoxyanilino)pyridine-3-carboxamide
CID 118724063
N-[2-(2-acetylphenyl)phenyl]-4-methoxybenzenesulfonamide
CID 58597404

Frequently Asked Questions

What is the IUPAC name of [4-[[3-[(4-methoxyphenyl)sulfonylamino]-2-pyridinyl]amino]phenyl] hydrogen sulfate?
The IUPAC name of [4-[[3-[(4-methoxyphenyl)sulfonylamino]-2-pyridinyl]amino]phenyl] hydrogen sulfate (CID 15294822) is [4-[[3-[(4-methoxyphenyl)sulfonylamino]-2-pyridinyl]amino]phenyl] hydrogen sulfate.
What is the SMILES notation for [4-[[3-[(4-methoxyphenyl)sulfonylamino]-2-pyridinyl]amino]phenyl] hydrogen sulfate?
The canonical SMILES for [4-[[3-[(4-methoxyphenyl)sulfonylamino]-2-pyridinyl]amino]phenyl] hydrogen sulfate is COc1ccc(S(=O)(=O)Nc2cccnc2Nc2ccc(OS(=O)(=O)O)cc2)cc1.
What is the InChIKey of [4-[[3-[(4-methoxyphenyl)sulfonylamino]-2-pyridinyl]amino]phenyl] hydrogen sulfate?
The InChIKey is DVCWKDSYSZFIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O7S2/c1-27-14-8-10-16(11-9-14)29(22,23)21-17-3-2-12-19-18(17)20-13-4-6-15(7-5-13)28-30(24,25)26/h2-12,21H,1H3,(H,19,20)(H,24,25,26).
What are the key properties of [4-[[3-[(4-methoxyphenyl)sulfonylamino]-2-pyridinyl]amino]phenyl] hydrogen sulfate?
[4-[[3-[(4-methoxyphenyl)sulfonylamino]-2-pyridinyl]amino]phenyl] hydrogen sulfate has a molecular weight of 451.48 g/mol, XLogP of 2.82, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-[(4-methoxyphenyl)sulfonylamino]-2-pyridinyl]amino]phenyl] hydrogen sulfate is sourced from PubChem (CID 15294822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).