1-[4-hydroxy-4-[3-(sulfamoylamino)phenyl]butyl]azepane

C16H27N3O3S — CID 70411804

IUPAC1-[4-hydroxy-4-[3-(sulfamoylamino)phenyl]butyl]azepane
SMILESNS(=O)(=O)Nc1cccc(C(O)CCCN2CCCCCC2)c1
InChIInChI=1S/C16H27N3O3S/c17-23(21,22)18-15-8-5-7-14(13-15)16(20)9-6-12-19-10-3-1-2-4-11-19/h5,7-8,13,16,18,20H,1-4,6,9-12H2,(H2,17,21,22)
InChIKeyBPIKEOOHBFXVIK-UHFFFAOYSA-N
MW341.48 g/mol
LogP1.99
Rot. Bonds7

About 1-[4-hydroxy-4-[3-(sulfamoylamino)phenyl]butyl]azepane

1-[4-hydroxy-4-[3-(sulfamoylamino)phenyl]butyl]azepane (PubChem CID 70411804) has the molecular formula C16H27N3O3S and a molecular weight of 341.48 g/mol. Its IUPAC name is 1-[4-hydroxy-4-[3-(sulfamoylamino)phenyl]butyl]azepane.

Molecular Properties

Compound Name1-[4-hydroxy-4-[3-(sulfamoylamino)phenyl]butyl]azepane
PubChem CID70411804
Molecular FormulaC16H27N3O3S
Molecular Weight341.48 g/mol
Exact Mass341.18
IUPAC Name1-[4-hydroxy-4-[3-(sulfamoylamino)phenyl]butyl]azepane
SMILESNS(=O)(=O)Nc1cccc(C(O)CCCN2CCCCCC2)c1
InChIInChI=1S/C16H27N3O3S/c17-23(21,22)18-15-8-5-7-14(13-15)16(20)9-6-12-19-10-3-1-2-4-11-19/h5,7-8,13,16,18,20H,1-4,6,9-12H2,(H2,17,21,22)
InChIKeyBPIKEOOHBFXVIK-UHFFFAOYSA-N
XLogP1.99
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-4-[3-(sulfamoylamino)phenyl]butyl]azepane?
The IUPAC name of 1-[4-hydroxy-4-[3-(sulfamoylamino)phenyl]butyl]azepane (CID 70411804) is 1-[4-hydroxy-4-[3-(sulfamoylamino)phenyl]butyl]azepane.
What is the SMILES notation for 1-[4-hydroxy-4-[3-(sulfamoylamino)phenyl]butyl]azepane?
The canonical SMILES for 1-[4-hydroxy-4-[3-(sulfamoylamino)phenyl]butyl]azepane is NS(=O)(=O)Nc1cccc(C(O)CCCN2CCCCCC2)c1.
What is the InChIKey of 1-[4-hydroxy-4-[3-(sulfamoylamino)phenyl]butyl]azepane?
The InChIKey is BPIKEOOHBFXVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3S/c17-23(21,22)18-15-8-5-7-14(13-15)16(20)9-6-12-19-10-3-1-2-4-11-19/h5,7-8,13,16,18,20H,1-4,6,9-12H2,(H2,17,21,22).
What are the key properties of 1-[4-hydroxy-4-[3-(sulfamoylamino)phenyl]butyl]azepane?
1-[4-hydroxy-4-[3-(sulfamoylamino)phenyl]butyl]azepane has a molecular weight of 341.48 g/mol, XLogP of 1.99, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-4-[3-(sulfamoylamino)phenyl]butyl]azepane is sourced from PubChem (CID 70411804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).