1-(3-fluoro-4-methyl-5-nitrophenyl)sulfonyl-1,4-diazepane

C12H16FN3O4S — CID 120706977

IUPAC1-(3-fluoro-4-methyl-5-nitrophenyl)sulfonyl-1,4-diazepane
SMILESCc1c(F)cc(S(=O)(=O)N2CCCNCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16FN3O4S/c1-9-11(13)7-10(8-12(9)16(17)18)21(19,20)15-5-2-3-14-4-6-15/h7-8,14H,2-6H2,1H3
InChIKeyFJGONZNQIWYLSQ-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.03
Rot. Bonds3

About 1-(3-fluoro-4-methyl-5-nitrophenyl)sulfonyl-1,4-diazepane

1-(3-fluoro-4-methyl-5-nitrophenyl)sulfonyl-1,4-diazepane (PubChem CID 120706977) has the molecular formula C12H16FN3O4S and a molecular weight of 317.34 g/mol. Its IUPAC name is 1-(3-fluoro-4-methyl-5-nitrophenyl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(3-fluoro-4-methyl-5-nitrophenyl)sulfonyl-1,4-diazepane
PubChem CID120706977
Molecular FormulaC12H16FN3O4S
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC Name1-(3-fluoro-4-methyl-5-nitrophenyl)sulfonyl-1,4-diazepane
SMILESCc1c(F)cc(S(=O)(=O)N2CCCNCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16FN3O4S/c1-9-11(13)7-10(8-12(9)16(17)18)21(19,20)15-5-2-3-14-4-6-15/h7-8,14H,2-6H2,1H3
InChIKeyFJGONZNQIWYLSQ-UHFFFAOYSA-N
XLogP1.03
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methyl-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963568
1-(3-fluoro-4-methyl-5-nitrophenyl)sulfonyl-2-methylpiperazine
CID 120708067
1-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963513
1-(2-fluoro-5-nitrophenyl)sulfonyl-1,4-diazepane
CID 43255319
1-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepane
CID 43361733
3-fluoro-4-methyl-5-nitrobenzenesulfonyl fluoride
CID 122236054
1-(3-fluoro-4-methylphenyl)sulfonylpiperazine;hydrochloride
CID 119961493
1-(4-fluorophenyl)sulfonyl-4-(4-methyl-3-nitrophenyl)sulfonyl-1,4-diazepane
CID 26544783
1-(2-nitrophenyl)sulfonyl-1,5-diazocane
CID 121014557
1-(4-fluoro-3-methyl-5-nitrophenyl)sulfonyl-4-methylpiperazine
CID 115421798
4-(3,4-dimethyl-5-nitrophenyl)sulfonylpiperazin-2-one
CID 60681286
5-(1,4-diazepan-1-ylsulfonyl)-2-fluoro-3-methylbenzoic acid
CID 81426509

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methyl-5-nitrophenyl)sulfonyl-1,4-diazepane?
The IUPAC name of 1-(3-fluoro-4-methyl-5-nitrophenyl)sulfonyl-1,4-diazepane (CID 120706977) is 1-(3-fluoro-4-methyl-5-nitrophenyl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(3-fluoro-4-methyl-5-nitrophenyl)sulfonyl-1,4-diazepane?
The canonical SMILES for 1-(3-fluoro-4-methyl-5-nitrophenyl)sulfonyl-1,4-diazepane is Cc1c(F)cc(S(=O)(=O)N2CCCNCC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(3-fluoro-4-methyl-5-nitrophenyl)sulfonyl-1,4-diazepane?
The InChIKey is FJGONZNQIWYLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O4S/c1-9-11(13)7-10(8-12(9)16(17)18)21(19,20)15-5-2-3-14-4-6-15/h7-8,14H,2-6H2,1H3.
What are the key properties of 1-(3-fluoro-4-methyl-5-nitrophenyl)sulfonyl-1,4-diazepane?
1-(3-fluoro-4-methyl-5-nitrophenyl)sulfonyl-1,4-diazepane has a molecular weight of 317.34 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methyl-5-nitrophenyl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 120706977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).