2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]propanamide

C26H25N3O4S3 — CID 21168959

IUPAC2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]propanamide
SMILESCCOc1ccc(-c2csc(NC(=O)C(C)Sc3ccc(NS(=O)(=O)c4ccccc4)cc3)n2)cc1
InChIInChI=1S/C26H25N3O4S3/c1-3-33-21-13-9-19(10-14-21)24-17-34-26(27-24)28-25(30)18(2)35-22-15-11-20(12-16-22)29-36(31,32)23-7-5-4-6-8-23/h4-18,29H,3H2,1-2H3,(H,27,28,30)
InChIKeyOEBNOLDAGHGXGK-UHFFFAOYSA-N
MW539.70 g/mol
LogP6.13
Rot. Bonds10

About 2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]propanamide

2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 21168959) has the molecular formula C26H25N3O4S3 and a molecular weight of 539.70 g/mol. Its IUPAC name is 2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]propanamide
PubChem CID21168959
Molecular FormulaC26H25N3O4S3
Molecular Weight539.70 g/mol
Exact Mass539.10
IUPAC Name2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]propanamide
SMILESCCOc1ccc(-c2csc(NC(=O)C(C)Sc3ccc(NS(=O)(=O)c4ccccc4)cc3)n2)cc1
InChIInChI=1S/C26H25N3O4S3/c1-3-33-21-13-9-19(10-14-21)24-17-34-26(27-24)28-25(30)18(2)35-22-15-11-20(12-16-22)29-36(31,32)23-7-5-4-6-8-23/h4-18,29H,3H2,1-2H3,(H,27,28,30)
InChIKeyOEBNOLDAGHGXGK-UHFFFAOYSA-N
XLogP6.13
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.70
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]propanamide
CID 21170701
2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide
CID 21170325
2-(4-aminophenyl)sulfanyl-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 19630895
N-[4-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 19712011
8-[[4-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 19713340
N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide
CID 21168960
N-[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-2-(4-methylphenyl)sulfanylpropanamide
CID 24568436
N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylpropanamide
CID 21169675
N-[(Z)-3-[4-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 22192482
(E)-4-[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18895332
2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 21169815
N-[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide
CID 18899712

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]propanamide?
The IUPAC name of 2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]propanamide (CID 21168959) is 2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for 2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for 2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]propanamide is CCOc1ccc(-c2csc(NC(=O)C(C)Sc3ccc(NS(=O)(=O)c4ccccc4)cc3)n2)cc1.
What is the InChIKey of 2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]propanamide?
The InChIKey is OEBNOLDAGHGXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4S3/c1-3-33-21-13-9-19(10-14-21)24-17-34-26(27-24)28-25(30)18(2)35-22-15-11-20(12-16-22)29-36(31,32)23-7-5-4-6-8-23/h4-18,29H,3H2,1-2H3,(H,27,28,30).
What are the key properties of 2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]propanamide?
2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 539.70 g/mol, XLogP of 6.13, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 21168959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).