1-(2-amino-5-nitrophenyl)sulfonyl-1,4-diazepan-5-one

C11H14N4O5S — CID 62999028

IUPAC1-(2-amino-5-nitrophenyl)sulfonyl-1,4-diazepan-5-one
SMILESNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCNC(=O)CC1
InChIInChI=1S/C11H14N4O5S/c12-9-2-1-8(15(17)18)7-10(9)21(19,20)14-5-3-11(16)13-4-6-14/h1-2,7H,3-6,12H2,(H,13,16)
InChIKeyYLPOHQICZYFEKV-UHFFFAOYSA-N
MW314.32 g/mol
LogP-0.31
Rot. Bonds3

About 1-(2-amino-5-nitrophenyl)sulfonyl-1,4-diazepan-5-one

1-(2-amino-5-nitrophenyl)sulfonyl-1,4-diazepan-5-one (PubChem CID 62999028) has the molecular formula C11H14N4O5S and a molecular weight of 314.32 g/mol. Its IUPAC name is 1-(2-amino-5-nitrophenyl)sulfonyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(2-amino-5-nitrophenyl)sulfonyl-1,4-diazepan-5-one
PubChem CID62999028
Molecular FormulaC11H14N4O5S
Molecular Weight314.32 g/mol
Exact Mass314.07
IUPAC Name1-(2-amino-5-nitrophenyl)sulfonyl-1,4-diazepan-5-one
SMILESNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCNC(=O)CC1
InChIInChI=1S/C11H14N4O5S/c12-9-2-1-8(15(17)18)7-10(9)21(19,20)14-5-3-11(16)13-4-6-14/h1-2,7H,3-6,12H2,(H,13,16)
InChIKeyYLPOHQICZYFEKV-UHFFFAOYSA-N
XLogP-0.31
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-amino-5-nitrophenyl)sulfonylpiperidin-4-yl]methanol
CID 62163311
4-(2-methyl-4-nitrophenyl)sulfonylpiperazin-2-one
CID 37496718
1-(2-amino-4-methylphenyl)sulfonyl-1,4-diazepan-5-one
CID 63004972
1-(4-fluoro-3-nitrophenyl)sulfonyl-1,4-diazepan-5-one
CID 60709339
4-(2-amino-5-bromophenyl)sulfonylpiperazin-2-one
CID 54888933
1-(3-amino-2-bromo-5-chlorophenyl)sulfonyl-1,4-diazepan-5-one
CID 63003202
4-(3-amino-2-nitrophenyl)sulfonylpiperazin-2-one
CID 115993327
1-(5-hydrazinyl-4-nitrothiophen-2-yl)sulfonyl-1,4-diazepan-5-one
CID 80744776
1-(2,4-dinitrophenyl)-1,4-diazepan-5-one
CID 71900709
1-(2-fluoro-5-nitrophenyl)sulfonyl-1,4-diazepane
CID 43255319
1-(5-amino-2-methoxyphenyl)sulfonyl-1,4-diazepan-5-one
CID 62056952
3-(4-nitro-2-piperazin-1-ylsulfonylphenoxy)aniline
CID 59260778

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-nitrophenyl)sulfonyl-1,4-diazepan-5-one?
The IUPAC name of 1-(2-amino-5-nitrophenyl)sulfonyl-1,4-diazepan-5-one (CID 62999028) is 1-(2-amino-5-nitrophenyl)sulfonyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-(2-amino-5-nitrophenyl)sulfonyl-1,4-diazepan-5-one?
The canonical SMILES for 1-(2-amino-5-nitrophenyl)sulfonyl-1,4-diazepan-5-one is Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCNC(=O)CC1.
What is the InChIKey of 1-(2-amino-5-nitrophenyl)sulfonyl-1,4-diazepan-5-one?
The InChIKey is YLPOHQICZYFEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O5S/c12-9-2-1-8(15(17)18)7-10(9)21(19,20)14-5-3-11(16)13-4-6-14/h1-2,7H,3-6,12H2,(H,13,16).
What are the key properties of 1-(2-amino-5-nitrophenyl)sulfonyl-1,4-diazepan-5-one?
1-(2-amino-5-nitrophenyl)sulfonyl-1,4-diazepan-5-one has a molecular weight of 314.32 g/mol, XLogP of -0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5-nitrophenyl)sulfonyl-1,4-diazepan-5-one is sourced from PubChem (CID 62999028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).