3-(butylamino)-N-methoxy-5-[(oxan-4-ylamino)sulfonimidoyl]-4-phenoxybenzamide

C23H32N4O5S — CID 171512945

IUPAC3-(butylamino)-N-methoxy-5-[(oxan-4-ylamino)sulfonimidoyl]-4-phenoxybenzamide
SMILES[H]N=S(=O)(NC1CCOCC1)c1cc(C(=O)NOC)cc(NCCCC)c1Oc1ccccc1
InChIInChI=1S/C23H32N4O5S/c1-3-4-12-25-20-15-17(23(28)26-30-2)16-21(22(20)32-19-8-6-5-7-9-19)33(24,29)27-18-10-13-31-14-11-18/h5-9,15-16,18,25H,3-4,10-14H2,1-2H3,(H,26,28)(H2,24,27,29)
InChIKeyQMBFXCVJRSBYTN-UHFFFAOYSA-N
MW476.60 g/mol
LogP4.07
Rot. Bonds11

About 3-(butylamino)-N-methoxy-5-[(oxan-4-ylamino)sulfonimidoyl]-4-phenoxybenzamide

3-(butylamino)-N-methoxy-5-[(oxan-4-ylamino)sulfonimidoyl]-4-phenoxybenzamide (PubChem CID 171512945) has the molecular formula C23H32N4O5S and a molecular weight of 476.60 g/mol. Its IUPAC name is 3-(butylamino)-N-methoxy-5-[(oxan-4-ylamino)sulfonimidoyl]-4-phenoxybenzamide.

Molecular Properties

Compound Name3-(butylamino)-N-methoxy-5-[(oxan-4-ylamino)sulfonimidoyl]-4-phenoxybenzamide
PubChem CID171512945
Molecular FormulaC23H32N4O5S
Molecular Weight476.60 g/mol
Exact Mass476.21
IUPAC Name3-(butylamino)-N-methoxy-5-[(oxan-4-ylamino)sulfonimidoyl]-4-phenoxybenzamide
SMILES[H]N=S(=O)(NC1CCOCC1)c1cc(C(=O)NOC)cc(NCCCC)c1Oc1ccccc1
InChIInChI=1S/C23H32N4O5S/c1-3-4-12-25-20-15-17(23(28)26-30-2)16-21(22(20)32-19-8-6-5-7-9-19)33(24,29)27-18-10-13-31-14-11-18/h5-9,15-16,18,25H,3-4,10-14H2,1-2H3,(H,26,28)(H2,24,27,29)
InChIKeyQMBFXCVJRSBYTN-UHFFFAOYSA-N
XLogP4.07
TPSA121.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)-N-methoxy-5-[(oxan-4-ylamino)sulfonimidoyl]-4-phenoxybenzamide?
The IUPAC name of 3-(butylamino)-N-methoxy-5-[(oxan-4-ylamino)sulfonimidoyl]-4-phenoxybenzamide (CID 171512945) is 3-(butylamino)-N-methoxy-5-[(oxan-4-ylamino)sulfonimidoyl]-4-phenoxybenzamide.
What is the SMILES notation for 3-(butylamino)-N-methoxy-5-[(oxan-4-ylamino)sulfonimidoyl]-4-phenoxybenzamide?
The canonical SMILES for 3-(butylamino)-N-methoxy-5-[(oxan-4-ylamino)sulfonimidoyl]-4-phenoxybenzamide is [H]N=S(=O)(NC1CCOCC1)c1cc(C(=O)NOC)cc(NCCCC)c1Oc1ccccc1.
What is the InChIKey of 3-(butylamino)-N-methoxy-5-[(oxan-4-ylamino)sulfonimidoyl]-4-phenoxybenzamide?
The InChIKey is QMBFXCVJRSBYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O5S/c1-3-4-12-25-20-15-17(23(28)26-30-2)16-21(22(20)32-19-8-6-5-7-9-19)33(24,29)27-18-10-13-31-14-11-18/h5-9,15-16,18,25H,3-4,10-14H2,1-2H3,(H,26,28)(H2,24,27,29).
What are the key properties of 3-(butylamino)-N-methoxy-5-[(oxan-4-ylamino)sulfonimidoyl]-4-phenoxybenzamide?
3-(butylamino)-N-methoxy-5-[(oxan-4-ylamino)sulfonimidoyl]-4-phenoxybenzamide has a molecular weight of 476.60 g/mol, XLogP of 4.07, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)-N-methoxy-5-[(oxan-4-ylamino)sulfonimidoyl]-4-phenoxybenzamide is sourced from PubChem (CID 171512945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).