4-[[3-(1,2-benzothiazol-3-yl)-3-oxo-2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]propanoyl]amino]-3-chloro-N-octylbenzamide

C44H42ClN3O7S2 — CID 20820929

IUPAC4-[[3-(1,2-benzothiazol-3-yl)-3-oxo-2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]propanoyl]amino]-3-chloro-N-octylbenzamide
SMILESCCCCCCCCNC(=O)c1ccc(NC(=O)C(Oc2ccc(S(=O)(=O)c3ccc(OCc4ccccc4)cc3)cc2)C(=O)c2nsc3ccccc23)c(Cl)c1
InChIInChI=1S/C44H42ClN3O7S2/c1-2-3-4-5-6-12-27-46-43(50)31-17-26-38(37(45)28-31)47-44(51)42(41(49)40-36-15-10-11-16-39(36)56-48-40)55-33-20-24-35(25-21-33)57(52,53)34-22-18-32(19-23-34)54-29-30-13-8-7-9-14-30/h7-11,13-26,28,42H,2-6,12,27,29H2,1H3,(H,46,50)(H,47,51)
InChIKeyUQMQABMYPZNMBM-UHFFFAOYSA-N
MW824.42 g/mol
LogP9.72
Rot. Bonds19

About 4-[[3-(1,2-benzothiazol-3-yl)-3-oxo-2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]propanoyl]amino]-3-chloro-N-octylbenzamide

4-[[3-(1,2-benzothiazol-3-yl)-3-oxo-2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]propanoyl]amino]-3-chloro-N-octylbenzamide (PubChem CID 20820929) has the molecular formula C44H42ClN3O7S2 and a molecular weight of 824.42 g/mol. Its IUPAC name is 4-[[3-(1,2-benzothiazol-3-yl)-3-oxo-2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]propanoyl]amino]-3-chloro-N-octylbenzamide.

Molecular Properties

Compound Name4-[[3-(1,2-benzothiazol-3-yl)-3-oxo-2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]propanoyl]amino]-3-chloro-N-octylbenzamide
PubChem CID20820929
Molecular FormulaC44H42ClN3O7S2
Molecular Weight824.42 g/mol
Exact Mass823.22
IUPAC Name4-[[3-(1,2-benzothiazol-3-yl)-3-oxo-2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]propanoyl]amino]-3-chloro-N-octylbenzamide
SMILESCCCCCCCCNC(=O)c1ccc(NC(=O)C(Oc2ccc(S(=O)(=O)c3ccc(OCc4ccccc4)cc3)cc2)C(=O)c2nsc3ccccc23)c(Cl)c1
InChIInChI=1S/C44H42ClN3O7S2/c1-2-3-4-5-6-12-27-46-43(50)31-17-26-38(37(45)28-31)47-44(51)42(41(49)40-36-15-10-11-16-39(36)56-48-40)55-33-20-24-35(25-21-33)57(52,53)34-22-18-32(19-23-34)54-29-30-13-8-7-9-14-30/h7-11,13-26,28,42H,2-6,12,27,29H2,1H3,(H,46,50)(H,47,51)
InChIKeyUQMQABMYPZNMBM-UHFFFAOYSA-N
XLogP9.72
TPSA140.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.42
LogP ≤ 59.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(2-chlorophenyl)-3-[4-(octadecylamino)phenyl]-3-oxo-2-phenoxypropanamide
CID 102601453
2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]dodecanoyl chloride
CID 4111218
N-pentyl-3-phenylmethoxybenzamide
CID 112759707
4-[[2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-3-(2,4-dimethyl-1,3-oxazol-5-yl)-3-oxopropanoyl]amino]-3-chloro-N-octylbenzamide
CID 20820923
3-(1,2-benzothiazol-3-yl)-2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-N-[5-[(2-chlorophenyl)sulfamoyl]-2-octadecoxyphenyl]-3-oxopropanamide
CID 91019869
4-[[3-benzo[e][1,2]benzoxazol-1-yl-2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-3-oxopropanoyl]amino]-3-chloro-N-octylbenzamide
CID 90722092
4-phenylmethoxy-N-propylbenzamide
CID 4958389
N-butyl-2-(4-phenylmethoxyanilino)pyridine-4-carboxamide
CID 109165508
3-chloro-N-decyl-4-iodobenzamide
CID 103222152
N-(2-chlorophenyl)-4-phenylmethoxybenzamide
CID 1121131
N-[3-(3-ethoxypropylcarbamoyl)phenyl]-1,2-benzothiazole-3-carboxamide
CID 53030354
N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxo-2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]pentanamide
CID 59929453

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1,2-benzothiazol-3-yl)-3-oxo-2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]propanoyl]amino]-3-chloro-N-octylbenzamide?
The IUPAC name of 4-[[3-(1,2-benzothiazol-3-yl)-3-oxo-2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]propanoyl]amino]-3-chloro-N-octylbenzamide (CID 20820929) is 4-[[3-(1,2-benzothiazol-3-yl)-3-oxo-2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]propanoyl]amino]-3-chloro-N-octylbenzamide.
What is the SMILES notation for 4-[[3-(1,2-benzothiazol-3-yl)-3-oxo-2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]propanoyl]amino]-3-chloro-N-octylbenzamide?
The canonical SMILES for 4-[[3-(1,2-benzothiazol-3-yl)-3-oxo-2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]propanoyl]amino]-3-chloro-N-octylbenzamide is CCCCCCCCNC(=O)c1ccc(NC(=O)C(Oc2ccc(S(=O)(=O)c3ccc(OCc4ccccc4)cc3)cc2)C(=O)c2nsc3ccccc23)c(Cl)c1.
What is the InChIKey of 4-[[3-(1,2-benzothiazol-3-yl)-3-oxo-2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]propanoyl]amino]-3-chloro-N-octylbenzamide?
The InChIKey is UQMQABMYPZNMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42ClN3O7S2/c1-2-3-4-5-6-12-27-46-43(50)31-17-26-38(37(45)28-31)47-44(51)42(41(49)40-36-15-10-11-16-39(36)56-48-40)55-33-20-24-35(25-21-33)57(52,53)34-22-18-32(19-23-34)54-29-30-13-8-7-9-14-30/h7-11,13-26,28,42H,2-6,12,27,29H2,1H3,(H,46,50)(H,47,51).
What are the key properties of 4-[[3-(1,2-benzothiazol-3-yl)-3-oxo-2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]propanoyl]amino]-3-chloro-N-octylbenzamide?
4-[[3-(1,2-benzothiazol-3-yl)-3-oxo-2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]propanoyl]amino]-3-chloro-N-octylbenzamide has a molecular weight of 824.42 g/mol, XLogP of 9.72, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1,2-benzothiazol-3-yl)-3-oxo-2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]propanoyl]amino]-3-chloro-N-octylbenzamide is sourced from PubChem (CID 20820929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).