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

C24H26F2N4O4S — CID 5330846

IUPAC4-[[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCCCCOc1cc(Nc2ccc(S(=O)(=O)N(C)C)cc2)nc(N)c1C(=O)c1c(F)cccc1F
InChIInChI=1S/C24H26F2N4O4S/c1-4-5-13-34-19-14-20(28-15-9-11-16(12-10-15)35(32,33)30(2)3)29-24(27)22(19)23(31)21-17(25)7-6-8-18(21)26/h6-12,14H,4-5,13H2,1-3H3,(H3,27,28,29)
InChIKeyCWPZIVZTUUDPOJ-UHFFFAOYSA-N
MW504.56 g/mol
LogP4.35
Rot. Bonds10

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

4-[[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 5330846) has the molecular formula C24H26F2N4O4S and a molecular weight of 504.56 g/mol. Its IUPAC name is 4-[[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]amino]-N,N-dimethylbenzenesulfonamide
PubChem CID5330846
Molecular FormulaC24H26F2N4O4S
Molecular Weight504.56 g/mol
Exact Mass504.16
IUPAC Name4-[[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCCCCOc1cc(Nc2ccc(S(=O)(=O)N(C)C)cc2)nc(N)c1C(=O)c1c(F)cccc1F
InChIInChI=1S/C24H26F2N4O4S/c1-4-5-13-34-19-14-20(28-15-9-11-16(12-10-15)35(32,33)30(2)3)29-24(27)22(19)23(31)21-17(25)7-6-8-18(21)26/h6-12,14H,4-5,13H2,1-3H3,(H3,27,28,29)
InChIKeyCWPZIVZTUUDPOJ-UHFFFAOYSA-N
XLogP4.35
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 54.35
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 4-[[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]amino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]amino]-N,N-dimethylbenzenesulfonamide (CID 5330846) is 4-[[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]amino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]amino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]amino]-N,N-dimethylbenzenesulfonamide is CCCCOc1cc(Nc2ccc(S(=O)(=O)N(C)C)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]-N,N-dimethylbenzenesulfonamide?
The InChIKey is CWPZIVZTUUDPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4O4S/c1-4-5-13-34-19-14-20(28-15-9-11-16(12-10-15)35(32,33)30(2)3)29-24(27)22(19)23(31)21-17(25)7-6-8-18(21)26/h6-12,14H,4-5,13H2,1-3H3,(H3,27,28,29).
What are the key properties of 4-[[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]amino]-N,N-dimethylbenzenesulfonamide?
4-[[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 504.56 g/mol, XLogP of 4.35, 10 rotatable bonds, 2 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]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 5330846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).