N-butyl-6-(4-chlorophenyl)-9-fluorobenzo[b][1,4]benzothiazepine-3-sulfinamide

C23H20ClFN2OS2 — CID 143817675

IUPACN-butyl-6-(4-chlorophenyl)-9-fluorobenzo[b][1,4]benzothiazepine-3-sulfinamide
SMILESCCCCNS(=O)c1ccc2c(c1)N=C(c1ccc(Cl)cc1)c1ccc(F)cc1S2
InChIInChI=1S/C23H20ClFN2OS2/c1-2-3-12-26-30(28)18-9-11-21-20(14-18)27-23(15-4-6-16(24)7-5-15)19-10-8-17(25)13-22(19)29-21/h4-11,13-14,26H,2-3,12H2,1H3
InChIKeyDTVACLQWEJZBRN-UHFFFAOYSA-N
MW459.01 g/mol
LogP6.53
Rot. Bonds6

About N-butyl-6-(4-chlorophenyl)-9-fluorobenzo[b][1,4]benzothiazepine-3-sulfinamide

N-butyl-6-(4-chlorophenyl)-9-fluorobenzo[b][1,4]benzothiazepine-3-sulfinamide (PubChem CID 143817675) has the molecular formula C23H20ClFN2OS2 and a molecular weight of 459.01 g/mol. Its IUPAC name is N-butyl-6-(4-chlorophenyl)-9-fluorobenzo[b][1,4]benzothiazepine-3-sulfinamide.

Molecular Properties

Compound NameN-butyl-6-(4-chlorophenyl)-9-fluorobenzo[b][1,4]benzothiazepine-3-sulfinamide
PubChem CID143817675
Molecular FormulaC23H20ClFN2OS2
Molecular Weight459.01 g/mol
Exact Mass458.07
IUPAC NameN-butyl-6-(4-chlorophenyl)-9-fluorobenzo[b][1,4]benzothiazepine-3-sulfinamide
SMILESCCCCNS(=O)c1ccc2c(c1)N=C(c1ccc(Cl)cc1)c1ccc(F)cc1S2
InChIInChI=1S/C23H20ClFN2OS2/c1-2-3-12-26-30(28)18-9-11-21-20(14-18)27-23(15-4-6-16(24)7-5-15)19-10-8-17(25)13-22(19)29-21/h4-11,13-14,26H,2-3,12H2,1H3
InChIKeyDTVACLQWEJZBRN-UHFFFAOYSA-N
XLogP6.53
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.01
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-6-(4-chlorophenyl)-9-fluorobenzo[b][1,4]benzothiazepine-3-sulfinamide?
The IUPAC name of N-butyl-6-(4-chlorophenyl)-9-fluorobenzo[b][1,4]benzothiazepine-3-sulfinamide (CID 143817675) is N-butyl-6-(4-chlorophenyl)-9-fluorobenzo[b][1,4]benzothiazepine-3-sulfinamide.
What is the SMILES notation for N-butyl-6-(4-chlorophenyl)-9-fluorobenzo[b][1,4]benzothiazepine-3-sulfinamide?
The canonical SMILES for N-butyl-6-(4-chlorophenyl)-9-fluorobenzo[b][1,4]benzothiazepine-3-sulfinamide is CCCCNS(=O)c1ccc2c(c1)N=C(c1ccc(Cl)cc1)c1ccc(F)cc1S2.
What is the InChIKey of N-butyl-6-(4-chlorophenyl)-9-fluorobenzo[b][1,4]benzothiazepine-3-sulfinamide?
The InChIKey is DTVACLQWEJZBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN2OS2/c1-2-3-12-26-30(28)18-9-11-21-20(14-18)27-23(15-4-6-16(24)7-5-15)19-10-8-17(25)13-22(19)29-21/h4-11,13-14,26H,2-3,12H2,1H3.
What are the key properties of N-butyl-6-(4-chlorophenyl)-9-fluorobenzo[b][1,4]benzothiazepine-3-sulfinamide?
N-butyl-6-(4-chlorophenyl)-9-fluorobenzo[b][1,4]benzothiazepine-3-sulfinamide has a molecular weight of 459.01 g/mol, XLogP of 6.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-(4-chlorophenyl)-9-fluorobenzo[b][1,4]benzothiazepine-3-sulfinamide is sourced from PubChem (CID 143817675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).