N-methoxy-6-(4-methoxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-methoxyphenyl)-N-[(4-sulfamoylphenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide

C50H41N5O7S3 — CID 143817599

IUPACN-methoxy-6-(4-methoxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-methoxyphenyl)-N-[(4-sulfamoylphenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCONC(=O)c1ccc2c(c1)N=C(c1ccc(OC)cc1)c1ccccc1S2.COc1ccc(C2=Nc3cc(C(=O)NCc4ccc(S(N)(=O)=O)cc4)ccc3Sc3ccccc32)cc1
InChIInChI=1S/C28H23N3O4S2.C22H18N2O3S/c1-35-21-11-8-19(9-12-21)27-23-4-2-3-5-25(23)36-26-15-10-20(16-24(26)31-27)28(32)30-17-18-6-13-22(14-7-18)37(29,33)34;1-26-16-10-7-14(8-11-16)21-17-5-3-4-6-19(17)28-20-12-9-15(13-18(20)23-21)22(25)24-27-2/h2-16H,17H2,1H3,(H,30,32)(H2,29,33,34);3-13H,1-2H3,(H,24,25)
InChIKeyVTOYPFFLHYUEFD-UHFFFAOYSA-N
MW920.11 g/mol
LogP9.53
Rot. Bonds10

About N-methoxy-6-(4-methoxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-methoxyphenyl)-N-[(4-sulfamoylphenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide

N-methoxy-6-(4-methoxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-methoxyphenyl)-N-[(4-sulfamoylphenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 143817599) has the molecular formula C50H41N5O7S3 and a molecular weight of 920.11 g/mol. Its IUPAC name is N-methoxy-6-(4-methoxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-methoxyphenyl)-N-[(4-sulfamoylphenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-methoxy-6-(4-methoxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-methoxyphenyl)-N-[(4-sulfamoylphenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID143817599
Molecular FormulaC50H41N5O7S3
Molecular Weight920.11 g/mol
Exact Mass919.22
IUPAC NameN-methoxy-6-(4-methoxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-methoxyphenyl)-N-[(4-sulfamoylphenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCONC(=O)c1ccc2c(c1)N=C(c1ccc(OC)cc1)c1ccccc1S2.COc1ccc(C2=Nc3cc(C(=O)NCc4ccc(S(N)(=O)=O)cc4)ccc3Sc3ccccc32)cc1
InChIInChI=1S/C28H23N3O4S2.C22H18N2O3S/c1-35-21-11-8-19(9-12-21)27-23-4-2-3-5-25(23)36-26-15-10-20(16-24(26)31-27)28(32)30-17-18-6-13-22(14-7-18)37(29,33)34;1-26-16-10-7-14(8-11-16)21-17-5-3-4-6-19(17)28-20-12-9-15(13-18(20)23-21)22(25)24-27-2/h2-16H,17H2,1H3,(H,30,32)(H2,29,33,34);3-13H,1-2H3,(H,24,25)
InChIKeyVTOYPFFLHYUEFD-UHFFFAOYSA-N
XLogP9.53
TPSA170.77 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500920.11
LogP ≤ 59.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[3-(methoxycarbamoyl)benzo[b][1,4]benzothiazepin-6-yl]benzoate;ethyl 4-[3-[(4-sulfamoylphenyl)methylcarbamoyl]benzo[b][1,4]benzothiazepin-6-yl]benzoate
CID 145482856
N'-benzoyl-6-(4-chlorophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-chlorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N'-(2-phenylacetyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-[(4-sulfamoylphenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
CID 159021963
4-methoxy-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 3581074
6-(4-bromophenyl)-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872329
N-[(4-methoxyphenyl)methyl]-6-oxo-5H-benzo[b][1]benzothiepine-3-carboxamide
CID 147568072
N-[(6-methoxynaphthalen-2-yl)methyl]-4-sulfamoylbenzamide
CID 41287032
3,5-dimethoxy-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 1011870
6-(3-chlorophenyl)-N-[(5-methylfuran-2-yl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
CID 42642265
N-[(4-methoxyphenyl)methyl]naphthalene-2-carboxamide
CID 883831
6-(3,4-dichlorophenyl)-N-(3-methylbutyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58871975
3-fluoro-4-methoxy-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 110761105
2,6-dichloro-N-[(4-sulfamoylphenyl)methyl]pyridine-4-carboxamide
CID 84580537

Frequently Asked Questions

What is the IUPAC name of N-methoxy-6-(4-methoxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-methoxyphenyl)-N-[(4-sulfamoylphenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-methoxy-6-(4-methoxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-methoxyphenyl)-N-[(4-sulfamoylphenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide (CID 143817599) is N-methoxy-6-(4-methoxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-methoxyphenyl)-N-[(4-sulfamoylphenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-methoxy-6-(4-methoxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-methoxyphenyl)-N-[(4-sulfamoylphenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-methoxy-6-(4-methoxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-methoxyphenyl)-N-[(4-sulfamoylphenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide is CONC(=O)c1ccc2c(c1)N=C(c1ccc(OC)cc1)c1ccccc1S2.COc1ccc(C2=Nc3cc(C(=O)NCc4ccc(S(N)(=O)=O)cc4)ccc3Sc3ccccc32)cc1.
What is the InChIKey of N-methoxy-6-(4-methoxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-methoxyphenyl)-N-[(4-sulfamoylphenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is VTOYPFFLHYUEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O4S2.C22H18N2O3S/c1-35-21-11-8-19(9-12-21)27-23-4-2-3-5-25(23)36-26-15-10-20(16-24(26)31-27)28(32)30-17-18-6-13-22(14-7-18)37(29,33)34;1-26-16-10-7-14(8-11-16)21-17-5-3-4-6-19(17)28-20-12-9-15(13-18(20)23-21)22(25)24-27-2/h2-16H,17H2,1H3,(H,30,32)(H2,29,33,34);3-13H,1-2H3,(H,24,25).
What are the key properties of N-methoxy-6-(4-methoxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-methoxyphenyl)-N-[(4-sulfamoylphenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide?
N-methoxy-6-(4-methoxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-methoxyphenyl)-N-[(4-sulfamoylphenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 920.11 g/mol, XLogP of 9.53, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxy-6-(4-methoxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-methoxyphenyl)-N-[(4-sulfamoylphenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 143817599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).