N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide

C25H31N3O6S2 — CID 42836806

IUPACN-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide
SMILESCOc1ccc(CN(CCN2CCOCC2)S(=O)(=O)c2ccccc2)cc1OCc1nc(CO)cs1
InChIInChI=1S/C25H31N3O6S2/c1-32-23-8-7-20(15-24(23)34-18-25-26-21(17-29)19-35-25)16-28(10-9-27-11-13-33-14-12-27)36(30,31)22-5-3-2-4-6-22/h2-8,15,19,29H,9-14,16-18H2,1H3
InChIKeyPJRMZPAOYHKBLW-UHFFFAOYSA-N
MW533.67 g/mol
LogP2.75
Rot. Bonds12

About N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide

N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide (PubChem CID 42836806) has the molecular formula C25H31N3O6S2 and a molecular weight of 533.67 g/mol. Its IUPAC name is N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide
PubChem CID42836806
Molecular FormulaC25H31N3O6S2
Molecular Weight533.67 g/mol
Exact Mass533.17
IUPAC NameN-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide
SMILESCOc1ccc(CN(CCN2CCOCC2)S(=O)(=O)c2ccccc2)cc1OCc1nc(CO)cs1
InChIInChI=1S/C25H31N3O6S2/c1-32-23-8-7-20(15-24(23)34-18-25-26-21(17-29)19-35-25)16-28(10-9-27-11-13-33-14-12-27)36(30,31)22-5-3-2-4-6-22/h2-8,15,19,29H,9-14,16-18H2,1H3
InChIKeyPJRMZPAOYHKBLW-UHFFFAOYSA-N
XLogP2.75
TPSA101.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.67
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide?
The IUPAC name of N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide (CID 42836806) is N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide.
What is the SMILES notation for N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide?
The canonical SMILES for N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide is COc1ccc(CN(CCN2CCOCC2)S(=O)(=O)c2ccccc2)cc1OCc1nc(CO)cs1.
What is the InChIKey of N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide?
The InChIKey is PJRMZPAOYHKBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O6S2/c1-32-23-8-7-20(15-24(23)34-18-25-26-21(17-29)19-35-25)16-28(10-9-27-11-13-33-14-12-27)36(30,31)22-5-3-2-4-6-22/h2-8,15,19,29H,9-14,16-18H2,1H3.
What are the key properties of N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide?
N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide has a molecular weight of 533.67 g/mol, XLogP of 2.75, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide is sourced from PubChem (CID 42836806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).