2-nitro-4-(1,4-oxazepan-4-ylsulfonyl)aniline

C11H15N3O5S — CID 62967617

IUPAC2-nitro-4-(1,4-oxazepan-4-ylsulfonyl)aniline
SMILESNc1ccc(S(=O)(=O)N2CCCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O5S/c12-10-3-2-9(8-11(10)14(15)16)20(17,18)13-4-1-6-19-7-5-13/h2-3,8H,1,4-7,12H2
InChIKeyNDWWISVPEQFQOR-UHFFFAOYSA-N
MW301.32 g/mol
LogP0.59
Rot. Bonds3

About 2-nitro-4-(1,4-oxazepan-4-ylsulfonyl)aniline

2-nitro-4-(1,4-oxazepan-4-ylsulfonyl)aniline (PubChem CID 62967617) has the molecular formula C11H15N3O5S and a molecular weight of 301.32 g/mol. Its IUPAC name is 2-nitro-4-(1,4-oxazepan-4-ylsulfonyl)aniline.

Molecular Properties

Compound Name2-nitro-4-(1,4-oxazepan-4-ylsulfonyl)aniline
PubChem CID62967617
Molecular FormulaC11H15N3O5S
Molecular Weight301.32 g/mol
Exact Mass301.07
IUPAC Name2-nitro-4-(1,4-oxazepan-4-ylsulfonyl)aniline
SMILESNc1ccc(S(=O)(=O)N2CCCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O5S/c12-10-3-2-9(8-11(10)14(15)16)20(17,18)13-4-1-6-19-7-5-13/h2-3,8H,1,4-7,12H2
InChIKeyNDWWISVPEQFQOR-UHFFFAOYSA-N
XLogP0.59
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 50.59
H-Bond Donors ≤ 51
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

4-morpholin-4-ylsulfonyl-2-nitrophenolate
CID 7062823
4-(2-methylmorpholin-4-yl)sulfonyl-2-nitroaniline
CID 43348538
4-(3-chloro-4-nitrophenyl)sulfonylmorpholine
CID 2380547
2-bromo-4-morpholin-4-ylsulfonylaniline
CID 54850283
N-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)benzenesulfonamide
CID 3881300
2,7-bis(1,4-oxazepan-4-ylsulfonyl)anthracene-9,10-dione
CID 46851999
2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)acetic acid
CID 16771112
4-(3-nitro-4-phenylsulfanylphenyl)sulfonylmorpholine
CID 4811406
N-benzyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 2867352
2-bromo-5-morpholin-4-ylsulfonylaniline
CID 115328547
N-methyl-N-[(5-methylfuran-2-yl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 9182363
N-(4-morpholin-4-ylphenyl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 4789989

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-(1,4-oxazepan-4-ylsulfonyl)aniline?
The IUPAC name of 2-nitro-4-(1,4-oxazepan-4-ylsulfonyl)aniline (CID 62967617) is 2-nitro-4-(1,4-oxazepan-4-ylsulfonyl)aniline.
What is the SMILES notation for 2-nitro-4-(1,4-oxazepan-4-ylsulfonyl)aniline?
The canonical SMILES for 2-nitro-4-(1,4-oxazepan-4-ylsulfonyl)aniline is Nc1ccc(S(=O)(=O)N2CCCOCC2)cc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-4-(1,4-oxazepan-4-ylsulfonyl)aniline?
The InChIKey is NDWWISVPEQFQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5S/c12-10-3-2-9(8-11(10)14(15)16)20(17,18)13-4-1-6-19-7-5-13/h2-3,8H,1,4-7,12H2.
What are the key properties of 2-nitro-4-(1,4-oxazepan-4-ylsulfonyl)aniline?
2-nitro-4-(1,4-oxazepan-4-ylsulfonyl)aniline has a molecular weight of 301.32 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-(1,4-oxazepan-4-ylsulfonyl)aniline is sourced from PubChem (CID 62967617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).