4-chloro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide

C26H30ClN3O5S2 — CID 18455131

IUPAC4-chloro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
SMILESCOc1cc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)ccc1OCCc1scnc1C
InChIInChI=1S/C26H30ClN3O5S2/c1-18-25(36-17-29-18)12-14-35-23-11-6-19(15-24(23)34-2)16-30(22-5-3-4-13-28-26(22)31)37(32,33)21-9-7-20(27)8-10-21/h6-11,15,17,22H,3-5,12-14,16H2,1-2H3,(H,28,31)
InChIKeyARHFHGURVXFXEN-UHFFFAOYSA-N
MW564.13 g/mol
LogP4.59
Rot. Bonds10

About 4-chloro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide

4-chloro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide (PubChem CID 18455131) has the molecular formula C26H30ClN3O5S2 and a molecular weight of 564.13 g/mol. Its IUPAC name is 4-chloro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
PubChem CID18455131
Molecular FormulaC26H30ClN3O5S2
Molecular Weight564.13 g/mol
Exact Mass563.13
IUPAC Name4-chloro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
SMILESCOc1cc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)ccc1OCCc1scnc1C
InChIInChI=1S/C26H30ClN3O5S2/c1-18-25(36-17-29-18)12-14-35-23-11-6-19(15-24(23)34-2)16-30(22-5-3-4-13-28-26(22)31)37(32,33)21-9-7-20(27)8-10-21/h6-11,15,17,22H,3-5,12-14,16H2,1-2H3,(H,28,31)
InChIKeyARHFHGURVXFXEN-UHFFFAOYSA-N
XLogP4.59
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.13
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide (CID 18455131) is 4-chloro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide is COc1cc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)ccc1OCCc1scnc1C.
What is the InChIKey of 4-chloro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide?
The InChIKey is ARHFHGURVXFXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O5S2/c1-18-25(36-17-29-18)12-14-35-23-11-6-19(15-24(23)34-2)16-30(22-5-3-4-13-28-26(22)31)37(32,33)21-9-7-20(27)8-10-21/h6-11,15,17,22H,3-5,12-14,16H2,1-2H3,(H,28,31).
What are the key properties of 4-chloro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide?
4-chloro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide has a molecular weight of 564.13 g/mol, XLogP of 4.59, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide is sourced from PubChem (CID 18455131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).