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

C17H20Cl3N3O3S — CID 66975455

IUPACN-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-3-sulfonamide;hydrochloride
SMILESCl.O=S(=O)(NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1)c1cccnc1
InChIInChI=1S/C17H19Cl2N3O3S.ClH/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;1H/t13-,17-;/m0./s1
InChIKeyCZFADPNQUUJXGX-KYLFUZKPSA-N
MW452.79 g/mol
LogP3.07
Rot. Bonds5

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

N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-3-sulfonamide;hydrochloride (PubChem CID 66975455) has the molecular formula C17H20Cl3N3O3S and a molecular weight of 452.79 g/mol. Its IUPAC name is N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-3-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-3-sulfonamide;hydrochloride
PubChem CID66975455
Molecular FormulaC17H20Cl3N3O3S
Molecular Weight452.79 g/mol
Exact Mass451.03
IUPAC NameN-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-3-sulfonamide;hydrochloride
SMILESCl.O=S(=O)(NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1)c1cccnc1
InChIInChI=1S/C17H19Cl2N3O3S.ClH/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;1H/t13-,17-;/m0./s1
InChIKeyCZFADPNQUUJXGX-KYLFUZKPSA-N
XLogP3.07
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.79
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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;hydrochloride?
The IUPAC name of N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-3-sulfonamide;hydrochloride (CID 66975455) is N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-3-sulfonamide;hydrochloride.
What is the SMILES notation for N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-3-sulfonamide;hydrochloride?
The canonical SMILES for N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-3-sulfonamide;hydrochloride is Cl.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;hydrochloride?
The InChIKey is CZFADPNQUUJXGX-KYLFUZKPSA-N. The full InChI is InChI=1S/C17H19Cl2N3O3S.ClH/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;1H/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;hydrochloride?
N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-3-sulfonamide;hydrochloride has a molecular weight of 452.79 g/mol, XLogP of 3.07, 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;hydrochloride is sourced from PubChem (CID 66975455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).