4-[4-[1-[3-[(2-benzyl-1,3-dioxol-4-yl)sulfonyl]phenyl]propan-2-yl-propylamino]butyl]-1,4-diazepan-2-one

C31H43N3O5S — CID 91492558

IUPAC4-[4-[1-[3-[(2-benzyl-1,3-dioxol-4-yl)sulfonyl]phenyl]propan-2-yl-propylamino]butyl]-1,4-diazepan-2-one
SMILESCCCN(CCCCN1CCCNC(=O)C1)C(C)Cc1cccc(S(=O)(=O)C2=COC(Cc3ccccc3)O2)c1
InChIInChI=1S/C31H43N3O5S/c1-3-16-34(19-8-7-17-33-18-10-15-32-29(35)23-33)25(2)20-27-13-9-14-28(21-27)40(36,37)31-24-38-30(39-31)22-26-11-5-4-6-12-26/h4-6,9,11-14,21,24-25,30H,3,7-8,10,15-20,22-23H2,1-2H3,(H,32,35)
InChIKeyBSRVZXZMSPKRRF-UHFFFAOYSA-N
MW569.77 g/mol
LogP4.12
Rot. Bonds14

About 4-[4-[1-[3-[(2-benzyl-1,3-dioxol-4-yl)sulfonyl]phenyl]propan-2-yl-propylamino]butyl]-1,4-diazepan-2-one

4-[4-[1-[3-[(2-benzyl-1,3-dioxol-4-yl)sulfonyl]phenyl]propan-2-yl-propylamino]butyl]-1,4-diazepan-2-one (PubChem CID 91492558) has the molecular formula C31H43N3O5S and a molecular weight of 569.77 g/mol. Its IUPAC name is 4-[4-[1-[3-[(2-benzyl-1,3-dioxol-4-yl)sulfonyl]phenyl]propan-2-yl-propylamino]butyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[4-[1-[3-[(2-benzyl-1,3-dioxol-4-yl)sulfonyl]phenyl]propan-2-yl-propylamino]butyl]-1,4-diazepan-2-one
PubChem CID91492558
Molecular FormulaC31H43N3O5S
Molecular Weight569.77 g/mol
Exact Mass569.29
IUPAC Name4-[4-[1-[3-[(2-benzyl-1,3-dioxol-4-yl)sulfonyl]phenyl]propan-2-yl-propylamino]butyl]-1,4-diazepan-2-one
SMILESCCCN(CCCCN1CCCNC(=O)C1)C(C)Cc1cccc(S(=O)(=O)C2=COC(Cc3ccccc3)O2)c1
InChIInChI=1S/C31H43N3O5S/c1-3-16-34(19-8-7-17-33-18-10-15-32-29(35)23-33)25(2)20-27-13-9-14-28(21-27)40(36,37)31-24-38-30(39-31)22-26-11-5-4-6-12-26/h4-6,9,11-14,21,24-25,30H,3,7-8,10,15-20,22-23H2,1-2H3,(H,32,35)
InChIKeyBSRVZXZMSPKRRF-UHFFFAOYSA-N
XLogP4.12
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.77
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[3-[(2-benzyl-1,3-dioxol-4-yl)sulfonyl]phenyl]propan-2-yl-propylamino]butyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[4-[1-[3-[(2-benzyl-1,3-dioxol-4-yl)sulfonyl]phenyl]propan-2-yl-propylamino]butyl]-1,4-diazepan-2-one (CID 91492558) is 4-[4-[1-[3-[(2-benzyl-1,3-dioxol-4-yl)sulfonyl]phenyl]propan-2-yl-propylamino]butyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[4-[1-[3-[(2-benzyl-1,3-dioxol-4-yl)sulfonyl]phenyl]propan-2-yl-propylamino]butyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[4-[1-[3-[(2-benzyl-1,3-dioxol-4-yl)sulfonyl]phenyl]propan-2-yl-propylamino]butyl]-1,4-diazepan-2-one is CCCN(CCCCN1CCCNC(=O)C1)C(C)Cc1cccc(S(=O)(=O)C2=COC(Cc3ccccc3)O2)c1.
What is the InChIKey of 4-[4-[1-[3-[(2-benzyl-1,3-dioxol-4-yl)sulfonyl]phenyl]propan-2-yl-propylamino]butyl]-1,4-diazepan-2-one?
The InChIKey is BSRVZXZMSPKRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O5S/c1-3-16-34(19-8-7-17-33-18-10-15-32-29(35)23-33)25(2)20-27-13-9-14-28(21-27)40(36,37)31-24-38-30(39-31)22-26-11-5-4-6-12-26/h4-6,9,11-14,21,24-25,30H,3,7-8,10,15-20,22-23H2,1-2H3,(H,32,35).
What are the key properties of 4-[4-[1-[3-[(2-benzyl-1,3-dioxol-4-yl)sulfonyl]phenyl]propan-2-yl-propylamino]butyl]-1,4-diazepan-2-one?
4-[4-[1-[3-[(2-benzyl-1,3-dioxol-4-yl)sulfonyl]phenyl]propan-2-yl-propylamino]butyl]-1,4-diazepan-2-one has a molecular weight of 569.77 g/mol, XLogP of 4.12, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[3-[(2-benzyl-1,3-dioxol-4-yl)sulfonyl]phenyl]propan-2-yl-propylamino]butyl]-1,4-diazepan-2-one is sourced from PubChem (CID 91492558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).