(6R,7S)-7-(3-chloro-4-fluorophenyl)-6-[(sulfamoylamino)methyl]-1,4-oxazepane

C12H17ClFN3O3S — CID 66975337

IUPAC(6R,7S)-7-(3-chloro-4-fluorophenyl)-6-[(sulfamoylamino)methyl]-1,4-oxazepane
SMILESNS(=O)(=O)NC[C@H]1CNCCO[C@@H]1c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H17ClFN3O3S/c13-10-5-8(1-2-11(10)14)12-9(6-16-3-4-20-12)7-17-21(15,18)19/h1-2,5,9,12,16-17H,3-4,6-7H2,(H2,15,18,19)/t9-,12-/m1/s1
InChIKeyTWDRKPQJHGVNRS-BXKDBHETSA-N
MW337.80 g/mol
LogP0.55
Rot. Bonds4

About (6R,7S)-7-(3-chloro-4-fluorophenyl)-6-[(sulfamoylamino)methyl]-1,4-oxazepane

(6R,7S)-7-(3-chloro-4-fluorophenyl)-6-[(sulfamoylamino)methyl]-1,4-oxazepane (PubChem CID 66975337) has the molecular formula C12H17ClFN3O3S and a molecular weight of 337.80 g/mol. Its IUPAC name is (6R,7S)-7-(3-chloro-4-fluorophenyl)-6-[(sulfamoylamino)methyl]-1,4-oxazepane.

Molecular Properties

Compound Name(6R,7S)-7-(3-chloro-4-fluorophenyl)-6-[(sulfamoylamino)methyl]-1,4-oxazepane
PubChem CID66975337
Molecular FormulaC12H17ClFN3O3S
Molecular Weight337.80 g/mol
Exact Mass337.07
IUPAC Name(6R,7S)-7-(3-chloro-4-fluorophenyl)-6-[(sulfamoylamino)methyl]-1,4-oxazepane
SMILESNS(=O)(=O)NC[C@H]1CNCCO[C@@H]1c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H17ClFN3O3S/c13-10-5-8(1-2-11(10)14)12-9(6-16-3-4-20-12)7-17-21(15,18)19/h1-2,5,9,12,16-17H,3-4,6-7H2,(H2,15,18,19)/t9-,12-/m1/s1
InChIKeyTWDRKPQJHGVNRS-BXKDBHETSA-N
XLogP0.55
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.80
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6R,7S)-7-(3-chloro-4-fluorophenyl)-6-[(sulfamoylamino)methyl]-1,4-oxazepane?
The IUPAC name of (6R,7S)-7-(3-chloro-4-fluorophenyl)-6-[(sulfamoylamino)methyl]-1,4-oxazepane (CID 66975337) is (6R,7S)-7-(3-chloro-4-fluorophenyl)-6-[(sulfamoylamino)methyl]-1,4-oxazepane.
What is the SMILES notation for (6R,7S)-7-(3-chloro-4-fluorophenyl)-6-[(sulfamoylamino)methyl]-1,4-oxazepane?
The canonical SMILES for (6R,7S)-7-(3-chloro-4-fluorophenyl)-6-[(sulfamoylamino)methyl]-1,4-oxazepane is NS(=O)(=O)NC[C@H]1CNCCO[C@@H]1c1ccc(F)c(Cl)c1.
What is the InChIKey of (6R,7S)-7-(3-chloro-4-fluorophenyl)-6-[(sulfamoylamino)methyl]-1,4-oxazepane?
The InChIKey is TWDRKPQJHGVNRS-BXKDBHETSA-N. The full InChI is InChI=1S/C12H17ClFN3O3S/c13-10-5-8(1-2-11(10)14)12-9(6-16-3-4-20-12)7-17-21(15,18)19/h1-2,5,9,12,16-17H,3-4,6-7H2,(H2,15,18,19)/t9-,12-/m1/s1.
What are the key properties of (6R,7S)-7-(3-chloro-4-fluorophenyl)-6-[(sulfamoylamino)methyl]-1,4-oxazepane?
(6R,7S)-7-(3-chloro-4-fluorophenyl)-6-[(sulfamoylamino)methyl]-1,4-oxazepane has a molecular weight of 337.80 g/mol, XLogP of 0.55, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-7-(3-chloro-4-fluorophenyl)-6-[(sulfamoylamino)methyl]-1,4-oxazepane is sourced from PubChem (CID 66975337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).