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

C16H17Cl2N3O3S — CID 66975112

IUPACN-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]pyridine-3-sulfonamide
SMILESO=S(=O)(N[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1)c1cccnc1
InChIInChI=1S/C16H17Cl2N3O3S/c17-13-4-3-11(8-14(13)18)16-15(10-20-6-7-24-16)21-25(22,23)12-2-1-5-19-9-12/h1-5,8-9,15-16,20-21H,6-7,10H2/t15-,16+/m1/s1
InChIKeyHACKAWYVBSYKLC-CVEARBPZSA-N
MW402.30 g/mol
LogP2.40
Rot. Bonds4

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

N-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]pyridine-3-sulfonamide (PubChem CID 66975112) has the molecular formula C16H17Cl2N3O3S and a molecular weight of 402.30 g/mol. Its IUPAC name is N-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]pyridine-3-sulfonamide
PubChem CID66975112
Molecular FormulaC16H17Cl2N3O3S
Molecular Weight402.30 g/mol
Exact Mass401.04
IUPAC NameN-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]pyridine-3-sulfonamide
SMILESO=S(=O)(N[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1)c1cccnc1
InChIInChI=1S/C16H17Cl2N3O3S/c17-13-4-3-11(8-14(13)18)16-15(10-20-6-7-24-16)21-25(22,23)12-2-1-5-19-9-12/h1-5,8-9,15-16,20-21H,6-7,10H2/t15-,16+/m1/s1
InChIKeyHACKAWYVBSYKLC-CVEARBPZSA-N
XLogP2.40
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.30
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]pyridine-3-sulfonamide?
The IUPAC name of N-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]pyridine-3-sulfonamide (CID 66975112) is N-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]pyridine-3-sulfonamide.
What is the SMILES notation for N-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]pyridine-3-sulfonamide?
The canonical SMILES for N-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]pyridine-3-sulfonamide is O=S(=O)(N[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1)c1cccnc1.
What is the InChIKey of N-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]pyridine-3-sulfonamide?
The InChIKey is HACKAWYVBSYKLC-CVEARBPZSA-N. The full InChI is InChI=1S/C16H17Cl2N3O3S/c17-13-4-3-11(8-14(13)18)16-15(10-20-6-7-24-16)21-25(22,23)12-2-1-5-19-9-12/h1-5,8-9,15-16,20-21H,6-7,10H2/t15-,16+/m1/s1.
What are the key properties of N-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]pyridine-3-sulfonamide?
N-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]pyridine-3-sulfonamide has a molecular weight of 402.30 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 66975112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).