N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-4-methoxy-N-(oxan-4-yl)benzenesulfonamide

C27H35N3O4S2 — CID 50915110

IUPACN-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-4-methoxy-N-(oxan-4-yl)benzenesulfonamide
SMILESCCCCNCc1ccc(-c2nc(CN(C3CCOCC3)S(=O)(=O)c3ccc(OC)cc3)cs2)cc1
InChIInChI=1S/C27H35N3O4S2/c1-3-4-15-28-18-21-5-7-22(8-6-21)27-29-23(20-35-27)19-30(24-13-16-34-17-14-24)36(31,32)26-11-9-25(33-2)10-12-26/h5-12,20,24,28H,3-4,13-19H2,1-2H3
InChIKeyJOGWFVJXSCTYFV-UHFFFAOYSA-N
MW529.73 g/mol
LogP5.08
Rot. Bonds12

About N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-4-methoxy-N-(oxan-4-yl)benzenesulfonamide

N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-4-methoxy-N-(oxan-4-yl)benzenesulfonamide (PubChem CID 50915110) has the molecular formula C27H35N3O4S2 and a molecular weight of 529.73 g/mol. Its IUPAC name is N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-4-methoxy-N-(oxan-4-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-4-methoxy-N-(oxan-4-yl)benzenesulfonamide
PubChem CID50915110
Molecular FormulaC27H35N3O4S2
Molecular Weight529.73 g/mol
Exact Mass529.21
IUPAC NameN-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-4-methoxy-N-(oxan-4-yl)benzenesulfonamide
SMILESCCCCNCc1ccc(-c2nc(CN(C3CCOCC3)S(=O)(=O)c3ccc(OC)cc3)cs2)cc1
InChIInChI=1S/C27H35N3O4S2/c1-3-4-15-28-18-21-5-7-22(8-6-21)27-29-23(20-35-27)19-30(24-13-16-34-17-14-24)36(31,32)26-11-9-25(33-2)10-12-26/h5-12,20,24,28H,3-4,13-19H2,1-2H3
InChIKeyJOGWFVJXSCTYFV-UHFFFAOYSA-N
XLogP5.08
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.73
LogP ≤ 55.08
H-Bond Donors ≤ 51
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-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-4-methoxy-N-(oxan-4-yl)benzenesulfonamide?
The IUPAC name of N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-4-methoxy-N-(oxan-4-yl)benzenesulfonamide (CID 50915110) is N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-4-methoxy-N-(oxan-4-yl)benzenesulfonamide.
What is the SMILES notation for N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-4-methoxy-N-(oxan-4-yl)benzenesulfonamide?
The canonical SMILES for N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-4-methoxy-N-(oxan-4-yl)benzenesulfonamide is CCCCNCc1ccc(-c2nc(CN(C3CCOCC3)S(=O)(=O)c3ccc(OC)cc3)cs2)cc1.
What is the InChIKey of N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-4-methoxy-N-(oxan-4-yl)benzenesulfonamide?
The InChIKey is JOGWFVJXSCTYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4S2/c1-3-4-15-28-18-21-5-7-22(8-6-21)27-29-23(20-35-27)19-30(24-13-16-34-17-14-24)36(31,32)26-11-9-25(33-2)10-12-26/h5-12,20,24,28H,3-4,13-19H2,1-2H3.
What are the key properties of N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-4-methoxy-N-(oxan-4-yl)benzenesulfonamide?
N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-4-methoxy-N-(oxan-4-yl)benzenesulfonamide has a molecular weight of 529.73 g/mol, XLogP of 5.08, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-4-methoxy-N-(oxan-4-yl)benzenesulfonamide is sourced from PubChem (CID 50915110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).