N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-3-sulfonamide

C17H19Cl2N3O3S — CID 66975456

IUPACN-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-3-sulfonamide
SMILESO=S(=O)(NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1)c1cccnc1
InChIInChI=1S/C17H19Cl2N3O3S/c18-15-4-3-12(8-16(15)19)17-13(9-21-6-7-25-17)10-22-26(23,24)14-2-1-5-20-11-14/h1-5,8,11,13,17,21-22H,6-7,9-10H2/t13-,17-/m0/s1
InChIKeyBVRMPGUQVDSKQL-GUYCJALGSA-N
MW416.33 g/mol
LogP2.64
Rot. Bonds5

About N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-3-sulfonamide

N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-3-sulfonamide (PubChem CID 66975456) has the molecular formula C17H19Cl2N3O3S and a molecular weight of 416.33 g/mol. Its IUPAC name is N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-3-sulfonamide
PubChem CID66975456
Molecular FormulaC17H19Cl2N3O3S
Molecular Weight416.33 g/mol
Exact Mass415.05
IUPAC NameN-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-3-sulfonamide
SMILESO=S(=O)(NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1)c1cccnc1
InChIInChI=1S/C17H19Cl2N3O3S/c18-15-4-3-12(8-16(15)19)17-13(9-21-6-7-25-17)10-22-26(23,24)14-2-1-5-20-11-14/h1-5,8,11,13,17,21-22H,6-7,9-10H2/t13-,17-/m0/s1
InChIKeyBVRMPGUQVDSKQL-GUYCJALGSA-N
XLogP2.64
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.33
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-3-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-3-sulfonamide?
The IUPAC name of N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-3-sulfonamide (CID 66975456) is N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-3-sulfonamide.
What is the SMILES notation for N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-3-sulfonamide?
The canonical SMILES for N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-3-sulfonamide is O=S(=O)(NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1)c1cccnc1.
What is the InChIKey of N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-3-sulfonamide?
The InChIKey is BVRMPGUQVDSKQL-GUYCJALGSA-N. The full InChI is InChI=1S/C17H19Cl2N3O3S/c18-15-4-3-12(8-16(15)19)17-13(9-21-6-7-25-17)10-22-26(23,24)14-2-1-5-20-11-14/h1-5,8,11,13,17,21-22H,6-7,9-10H2/t13-,17-/m0/s1.
What are the key properties of N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-3-sulfonamide?
N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-3-sulfonamide has a molecular weight of 416.33 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-3-sulfonamide is sourced from PubChem (CID 66975456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).