4-tert-butyl-N-[4-(4-chloro-3-methoxyphenoxy)-5-(4-oxobutyl)-1,2-thiazol-3-yl]benzenesulfonamide

C24H27ClN2O5S2 — CID 139550791

IUPAC4-tert-butyl-N-[4-(4-chloro-3-methoxyphenoxy)-5-(4-oxobutyl)-1,2-thiazol-3-yl]benzenesulfonamide
SMILESCOc1cc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)nsc2CCCC=O)ccc1Cl
InChIInChI=1S/C24H27ClN2O5S2/c1-24(2,3)16-8-11-18(12-9-16)34(29,30)27-23-22(21(33-26-23)7-5-6-14-28)32-17-10-13-19(25)20(15-17)31-4/h8-15H,5-7H2,1-4H3,(H,26,27)
InChIKeyAKLBXGQUIHOCQS-UHFFFAOYSA-N
MW523.08 g/mol
LogP6.22
Rot. Bonds10

About 4-tert-butyl-N-[4-(4-chloro-3-methoxyphenoxy)-5-(4-oxobutyl)-1,2-thiazol-3-yl]benzenesulfonamide

4-tert-butyl-N-[4-(4-chloro-3-methoxyphenoxy)-5-(4-oxobutyl)-1,2-thiazol-3-yl]benzenesulfonamide (PubChem CID 139550791) has the molecular formula C24H27ClN2O5S2 and a molecular weight of 523.08 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-(4-chloro-3-methoxyphenoxy)-5-(4-oxobutyl)-1,2-thiazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-(4-chloro-3-methoxyphenoxy)-5-(4-oxobutyl)-1,2-thiazol-3-yl]benzenesulfonamide
PubChem CID139550791
Molecular FormulaC24H27ClN2O5S2
Molecular Weight523.08 g/mol
Exact Mass522.10
IUPAC Name4-tert-butyl-N-[4-(4-chloro-3-methoxyphenoxy)-5-(4-oxobutyl)-1,2-thiazol-3-yl]benzenesulfonamide
SMILESCOc1cc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)nsc2CCCC=O)ccc1Cl
InChIInChI=1S/C24H27ClN2O5S2/c1-24(2,3)16-8-11-18(12-9-16)34(29,30)27-23-22(21(33-26-23)7-5-6-14-28)32-17-10-13-19(25)20(15-17)31-4/h8-15H,5-7H2,1-4H3,(H,26,27)
InChIKeyAKLBXGQUIHOCQS-UHFFFAOYSA-N
XLogP6.22
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.08
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-methoxy-2-methylpyrimidin-4-yl]benzenesulfonamide
CID 19934743
4-tert-butyl-N-[5-butyl-4-(4-chloro-3-methoxyphenyl)sulfanyl-1,2-thiazol-3-yl]benzenesulfonamide;4-tert-butyl-N-[5-butyl-4-(3-methoxyphenyl)sulfanyl-1,2-oxazol-3-yl]benzenesulfonamide;4-tert-butyl-N-[5-but-3-ynyl-4-(3-methoxy-4-methylphenyl)sulfanyl-1,2-oxazol-3-yl]benzenesulfonamide;4-tert-butyl-N-[4-(3,4-dimethoxyphenyl)sulfanyl-5-pent-4-enyl-1,2-thiazol-3-yl]benzenesulfonamide;4-tert-butyl-N-[4-(3-methoxy-4-methylphenyl)sulfanyl-5-(4-oxobutyl)-1,2-oxazol-3-yl]benzenesulfonamide
CID 160618206
4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-(3-hydroxypropoxymethyl)pyrimidin-4-yl]benzenesulfonamide
CID 19934728
4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-[(2-hydroxyethylamino)methyl]pyrimidin-4-yl]benzenesulfonamide
CID 19934774
2-[6-[(4-tert-butylphenyl)sulfonylamino]-2-carboxyoxy-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl acetate
CID 70140445
N-[5-(2-bromo-5-methoxyphenoxy)-6-chloropyrimidin-4-yl]-4-tert-butylbenzenesulfonamide
CID 19432722
2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl N-pyrazin-2-ylcarbamate
CID 54399372
methyl 2-[2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethoxycarbonylamino]benzoate
CID 150874019
2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl N-(2-fluorophenyl)carbamate
CID 67814898
4-tert-butyl-N-[2-chloro-5-(3-methoxyphenoxy)-6-pent-4-ynoxypyrimidin-4-yl]benzenesulfonamide
CID 139550832
4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-[[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxymethyl]pyrimidin-4-yl]benzenesulfonamide
CID 22853646
4-tert-butyl-N-[6-(4-hydroxybutoxy)-5-(3-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide
CID 10994718

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-(4-chloro-3-methoxyphenoxy)-5-(4-oxobutyl)-1,2-thiazol-3-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[4-(4-chloro-3-methoxyphenoxy)-5-(4-oxobutyl)-1,2-thiazol-3-yl]benzenesulfonamide (CID 139550791) is 4-tert-butyl-N-[4-(4-chloro-3-methoxyphenoxy)-5-(4-oxobutyl)-1,2-thiazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[4-(4-chloro-3-methoxyphenoxy)-5-(4-oxobutyl)-1,2-thiazol-3-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[4-(4-chloro-3-methoxyphenoxy)-5-(4-oxobutyl)-1,2-thiazol-3-yl]benzenesulfonamide is COc1cc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)nsc2CCCC=O)ccc1Cl.
What is the InChIKey of 4-tert-butyl-N-[4-(4-chloro-3-methoxyphenoxy)-5-(4-oxobutyl)-1,2-thiazol-3-yl]benzenesulfonamide?
The InChIKey is AKLBXGQUIHOCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O5S2/c1-24(2,3)16-8-11-18(12-9-16)34(29,30)27-23-22(21(33-26-23)7-5-6-14-28)32-17-10-13-19(25)20(15-17)31-4/h8-15H,5-7H2,1-4H3,(H,26,27).
What are the key properties of 4-tert-butyl-N-[4-(4-chloro-3-methoxyphenoxy)-5-(4-oxobutyl)-1,2-thiazol-3-yl]benzenesulfonamide?
4-tert-butyl-N-[4-(4-chloro-3-methoxyphenoxy)-5-(4-oxobutyl)-1,2-thiazol-3-yl]benzenesulfonamide has a molecular weight of 523.08 g/mol, XLogP of 6.22, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-(4-chloro-3-methoxyphenoxy)-5-(4-oxobutyl)-1,2-thiazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 139550791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).