6-chloro-N-(4,4-difluorocyclohexyl)benzo[b][1,4]benzothiazepine-3-carboxamide

C20H17ClF2N2OS — CID 42641352

IUPAC6-chloro-N-(4,4-difluorocyclohexyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NC1CCC(F)(F)CC1)c1ccc2c(c1)N=C(Cl)c1ccccc1S2
InChIInChI=1S/C20H17ClF2N2OS/c21-18-14-3-1-2-4-16(14)27-17-6-5-12(11-15(17)25-18)19(26)24-13-7-9-20(22,23)10-8-13/h1-6,11,13H,7-10H2,(H,24,26)
InChIKeyYVBGAJWYDXFZGH-UHFFFAOYSA-N
MW406.89 g/mol
LogP5.78
Rot. Bonds2

About 6-chloro-N-(4,4-difluorocyclohexyl)benzo[b][1,4]benzothiazepine-3-carboxamide

6-chloro-N-(4,4-difluorocyclohexyl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 42641352) has the molecular formula C20H17ClF2N2OS and a molecular weight of 406.89 g/mol. Its IUPAC name is 6-chloro-N-(4,4-difluorocyclohexyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(4,4-difluorocyclohexyl)benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID42641352
Molecular FormulaC20H17ClF2N2OS
Molecular Weight406.89 g/mol
Exact Mass406.07
IUPAC Name6-chloro-N-(4,4-difluorocyclohexyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NC1CCC(F)(F)CC1)c1ccc2c(c1)N=C(Cl)c1ccccc1S2
InChIInChI=1S/C20H17ClF2N2OS/c21-18-14-3-1-2-4-16(14)27-17-6-5-12(11-15(17)25-18)19(26)24-13-7-9-20(22,23)10-8-13/h1-6,11,13H,7-10H2,(H,24,26)
InChIKeyYVBGAJWYDXFZGH-UHFFFAOYSA-N
XLogP5.78
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.89
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(4,4-difluorocyclohexyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 6-chloro-N-(4,4-difluorocyclohexyl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 42641352) is 6-chloro-N-(4,4-difluorocyclohexyl)benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-(4,4-difluorocyclohexyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 6-chloro-N-(4,4-difluorocyclohexyl)benzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NC1CCC(F)(F)CC1)c1ccc2c(c1)N=C(Cl)c1ccccc1S2.
What is the InChIKey of 6-chloro-N-(4,4-difluorocyclohexyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is YVBGAJWYDXFZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2N2OS/c21-18-14-3-1-2-4-16(14)27-17-6-5-12(11-15(17)25-18)19(26)24-13-7-9-20(22,23)10-8-13/h1-6,11,13H,7-10H2,(H,24,26).
What are the key properties of 6-chloro-N-(4,4-difluorocyclohexyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
6-chloro-N-(4,4-difluorocyclohexyl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 406.89 g/mol, XLogP of 5.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(4,4-difluorocyclohexyl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 42641352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).