(5S)-7-(2-chloro-4-fluorophenyl)-N-ethyl-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonamide

C23H21ClFN3O3S — CID 146252221

IUPAC(5S)-7-(2-chloro-4-fluorophenyl)-N-ethyl-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonamide
SMILESCCNS(=O)(=O)c1ccc2c(c1)-c1cn(C)c(=O)cc1[C@H](C)N=C2c1ccc(F)cc1Cl
InChIInChI=1S/C23H21ClFN3O3S/c1-4-26-32(30,31)15-6-8-16-19(10-15)20-12-28(3)22(29)11-18(20)13(2)27-23(16)17-7-5-14(25)9-21(17)24/h5-13,26H,4H2,1-3H3/t13-/m0/s1
InChIKeyVGKDZOMUUKWNOQ-ZDUSSCGKSA-N
MW473.96 g/mol
LogP4.05
Rot. Bonds4

About (5S)-7-(2-chloro-4-fluorophenyl)-N-ethyl-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonamide

(5S)-7-(2-chloro-4-fluorophenyl)-N-ethyl-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonamide (PubChem CID 146252221) has the molecular formula C23H21ClFN3O3S and a molecular weight of 473.96 g/mol. Its IUPAC name is (5S)-7-(2-chloro-4-fluorophenyl)-N-ethyl-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonamide.

Molecular Properties

Compound Name(5S)-7-(2-chloro-4-fluorophenyl)-N-ethyl-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonamide
PubChem CID146252221
Molecular FormulaC23H21ClFN3O3S
Molecular Weight473.96 g/mol
Exact Mass473.10
IUPAC Name(5S)-7-(2-chloro-4-fluorophenyl)-N-ethyl-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonamide
SMILESCCNS(=O)(=O)c1ccc2c(c1)-c1cn(C)c(=O)cc1[C@H](C)N=C2c1ccc(F)cc1Cl
InChIInChI=1S/C23H21ClFN3O3S/c1-4-26-32(30,31)15-6-8-16-19(10-15)20-12-28(3)22(29)11-18(20)13(2)27-23(16)17-7-5-14(25)9-21(17)24/h5-13,26H,4H2,1-3H3/t13-/m0/s1
InChIKeyVGKDZOMUUKWNOQ-ZDUSSCGKSA-N
XLogP4.05
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.96
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-7-(2-chloro-4-fluorophenyl)-N-ethyl-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonamide?
The IUPAC name of (5S)-7-(2-chloro-4-fluorophenyl)-N-ethyl-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonamide (CID 146252221) is (5S)-7-(2-chloro-4-fluorophenyl)-N-ethyl-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonamide.
What is the SMILES notation for (5S)-7-(2-chloro-4-fluorophenyl)-N-ethyl-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonamide?
The canonical SMILES for (5S)-7-(2-chloro-4-fluorophenyl)-N-ethyl-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonamide is CCNS(=O)(=O)c1ccc2c(c1)-c1cn(C)c(=O)cc1[C@H](C)N=C2c1ccc(F)cc1Cl.
What is the InChIKey of (5S)-7-(2-chloro-4-fluorophenyl)-N-ethyl-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonamide?
The InChIKey is VGKDZOMUUKWNOQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H21ClFN3O3S/c1-4-26-32(30,31)15-6-8-16-19(10-15)20-12-28(3)22(29)11-18(20)13(2)27-23(16)17-7-5-14(25)9-21(17)24/h5-13,26H,4H2,1-3H3/t13-/m0/s1.
What are the key properties of (5S)-7-(2-chloro-4-fluorophenyl)-N-ethyl-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonamide?
(5S)-7-(2-chloro-4-fluorophenyl)-N-ethyl-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonamide has a molecular weight of 473.96 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-(2-chloro-4-fluorophenyl)-N-ethyl-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonamide is sourced from PubChem (CID 146252221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).