3-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]-2-nitroaniline

C12H17N3O5S — CID 115993607

IUPAC3-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]-2-nitroaniline
SMILESCC1CN(S(=O)(=O)c2cccc(N)c2[N+](=O)[O-])CCCO1
InChIInChI=1S/C12H17N3O5S/c1-9-8-14(6-3-7-20-9)21(18,19)11-5-2-4-10(13)12(11)15(16)17/h2,4-5,9H,3,6-8,13H2,1H3
InChIKeyYIAWZBOGDSNXFQ-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.98
Rot. Bonds3

About 3-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]-2-nitroaniline

3-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]-2-nitroaniline (PubChem CID 115993607) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is 3-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]-2-nitroaniline.

Molecular Properties

Compound Name3-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]-2-nitroaniline
PubChem CID115993607
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name3-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]-2-nitroaniline
SMILESCC1CN(S(=O)(=O)c2cccc(N)c2[N+](=O)[O-])CCCO1
InChIInChI=1S/C12H17N3O5S/c1-9-8-14(6-3-7-20-9)21(18,19)11-5-2-4-10(13)12(11)15(16)17/h2,4-5,9H,3,6-8,13H2,1H3
InChIKeyYIAWZBOGDSNXFQ-UHFFFAOYSA-N
XLogP0.98
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.98
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

3-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline
CID 115993280
2-nitro-3-pyrrolidin-1-ylsulfonylaniline
CID 112675256
1-(3-amino-2-nitrophenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine
CID 115993616
5-chloro-2-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 55152567
2-methyl-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 62987939
3-bromo-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 62986710
2-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 62986535
4-(2-methylmorpholin-4-yl)sulfonyl-2-nitroaniline
CID 43348538
3-(2-ethylpiperidin-1-yl)sulfonyl-2-nitroaniline
CID 115993347
4-(3-amino-2-nitrophenyl)sulfonylpiperazin-2-one
CID 115993327
4-chloro-2-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 62988467
5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]pyridin-2-amine
CID 62968539

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]-2-nitroaniline?
The IUPAC name of 3-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]-2-nitroaniline (CID 115993607) is 3-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]-2-nitroaniline.
What is the SMILES notation for 3-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]-2-nitroaniline?
The canonical SMILES for 3-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]-2-nitroaniline is CC1CN(S(=O)(=O)c2cccc(N)c2[N+](=O)[O-])CCCO1.
What is the InChIKey of 3-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]-2-nitroaniline?
The InChIKey is YIAWZBOGDSNXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c1-9-8-14(6-3-7-20-9)21(18,19)11-5-2-4-10(13)12(11)15(16)17/h2,4-5,9H,3,6-8,13H2,1H3.
What are the key properties of 3-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]-2-nitroaniline?
3-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]-2-nitroaniline has a molecular weight of 315.35 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]-2-nitroaniline is sourced from PubChem (CID 115993607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).