1-(3-methyl-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride

C12H18ClN3O4S — CID 119963568

IUPAC1-(3-methyl-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride
SMILESCc1cc(S(=O)(=O)N2CCCNCC2)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C12H17N3O4S.ClH/c1-10-9-11(3-4-12(10)15(16)17)20(18,19)14-7-2-5-13-6-8-14;/h3-4,9,13H,2,5-8H2,1H3;1H
InChIKeyWGEFJPDICVFKGW-UHFFFAOYSA-N
MW335.81 g/mol
LogP1.31
Rot. Bonds3

About 1-(3-methyl-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride

1-(3-methyl-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride (PubChem CID 119963568) has the molecular formula C12H18ClN3O4S and a molecular weight of 335.81 g/mol. Its IUPAC name is 1-(3-methyl-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride.

Molecular Properties

Compound Name1-(3-methyl-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride
PubChem CID119963568
Molecular FormulaC12H18ClN3O4S
Molecular Weight335.81 g/mol
Exact Mass335.07
IUPAC Name1-(3-methyl-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride
SMILESCc1cc(S(=O)(=O)N2CCCNCC2)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C12H17N3O4S.ClH/c1-10-9-11(3-4-12(10)15(16)17)20(18,19)14-7-2-5-13-6-8-14;/h3-4,9,13H,2,5-8H2,1H3;1H
InChIKeyWGEFJPDICVFKGW-UHFFFAOYSA-N
XLogP1.31
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 51.31
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-fluoro-4-methyl-5-nitrophenyl)sulfonyl-1,4-diazepane
CID 120706977
1-(3-bromo-4-nitrophenyl)sulfonylpiperazine
CID 119961499
1-(2-methyl-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963542
1-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963163
3-(3-methyl-4-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119989583
1-(3-methyl-4-nitrophenyl)-1,4-diazepane
CID 13007953
1-(3-fluoro-4-methylphenyl)sulfonylpiperazine;hydrochloride
CID 119961493
1-(5-chloro-2-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 119961906
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-bromo-3-fluorophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963513
5-(1,4-diazepan-1-ylsulfonyl)-1H-indole
CID 53213438

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride?
The IUPAC name of 1-(3-methyl-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride (CID 119963568) is 1-(3-methyl-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride.
What is the SMILES notation for 1-(3-methyl-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride?
The canonical SMILES for 1-(3-methyl-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride is Cc1cc(S(=O)(=O)N2CCCNCC2)ccc1[N+](=O)[O-].Cl.
What is the InChIKey of 1-(3-methyl-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride?
The InChIKey is WGEFJPDICVFKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S.ClH/c1-10-9-11(3-4-12(10)15(16)17)20(18,19)14-7-2-5-13-6-8-14;/h3-4,9,13H,2,5-8H2,1H3;1H.
What are the key properties of 1-(3-methyl-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride?
1-(3-methyl-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride has a molecular weight of 335.81 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride is sourced from PubChem (CID 119963568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).