4-[[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]amino]benzenesulfonamide

C22H22F2N4O4S — CID 5330847

IUPAC4-[[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]amino]benzenesulfonamide
SMILESCCCCOc1cc(Nc2ccc(S(N)(=O)=O)cc2)nc(N)c1C(=O)c1c(F)cccc1F
InChIInChI=1S/C22H22F2N4O4S/c1-2-3-11-32-17-12-18(27-13-7-9-14(10-8-13)33(26,30)31)28-22(25)20(17)21(29)19-15(23)5-4-6-16(19)24/h4-10,12H,2-3,11H2,1H3,(H3,25,27,28)(H2,26,30,31)
InChIKeyYDLIDSKVQPSYJF-UHFFFAOYSA-N
MW476.51 g/mol
LogP3.74
Rot. Bonds9

About 4-[[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]amino]benzenesulfonamide

4-[[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]amino]benzenesulfonamide (PubChem CID 5330847) has the molecular formula C22H22F2N4O4S and a molecular weight of 476.51 g/mol. Its IUPAC name is 4-[[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]amino]benzenesulfonamide
PubChem CID5330847
Molecular FormulaC22H22F2N4O4S
Molecular Weight476.51 g/mol
Exact Mass476.13
IUPAC Name4-[[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]amino]benzenesulfonamide
SMILESCCCCOc1cc(Nc2ccc(S(N)(=O)=O)cc2)nc(N)c1C(=O)c1c(F)cccc1F
InChIInChI=1S/C22H22F2N4O4S/c1-2-3-11-32-17-12-18(27-13-7-9-14(10-8-13)33(26,30)31)28-22(25)20(17)21(29)19-15(23)5-4-6-16(19)24/h4-10,12H,2-3,11H2,1H3,(H3,25,27,28)(H2,26,30,31)
InChIKeyYDLIDSKVQPSYJF-UHFFFAOYSA-N
XLogP3.74
TPSA137.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 53.74
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 4-[[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]amino]benzenesulfonamide?
The IUPAC name of 4-[[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]amino]benzenesulfonamide (CID 5330847) is 4-[[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]amino]benzenesulfonamide is CCCCOc1cc(Nc2ccc(S(N)(=O)=O)cc2)nc(N)c1C(=O)c1c(F)cccc1F.
What is the InChIKey of 4-[[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]amino]benzenesulfonamide?
The InChIKey is YDLIDSKVQPSYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O4S/c1-2-3-11-32-17-12-18(27-13-7-9-14(10-8-13)33(26,30)31)28-22(25)20(17)21(29)19-15(23)5-4-6-16(19)24/h4-10,12H,2-3,11H2,1H3,(H3,25,27,28)(H2,26,30,31).
What are the key properties of 4-[[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]amino]benzenesulfonamide?
4-[[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]amino]benzenesulfonamide has a molecular weight of 476.51 g/mol, XLogP of 3.74, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]amino]benzenesulfonamide is sourced from PubChem (CID 5330847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).