1-(2-methyl-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride

C12H18ClN3O4S — CID 119963542

IUPAC1-(2-methyl-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCCNCC1.Cl
InChIInChI=1S/C12H17N3O4S.ClH/c1-10-9-11(15(16)17)3-4-12(10)20(18,19)14-7-2-5-13-6-8-14;/h3-4,9,13H,2,5-8H2,1H3;1H
InChIKeyMQGZKRKNWNLXKH-UHFFFAOYSA-N
MW335.81 g/mol
LogP1.31
Rot. Bonds3

About 1-(2-methyl-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride

1-(2-methyl-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride (PubChem CID 119963542) has the molecular formula C12H18ClN3O4S and a molecular weight of 335.81 g/mol. Its IUPAC name is 1-(2-methyl-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride.

Molecular Properties

Compound Name1-(2-methyl-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride
PubChem CID119963542
Molecular FormulaC12H18ClN3O4S
Molecular Weight335.81 g/mol
Exact Mass335.07
IUPAC Name1-(2-methyl-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCCNCC1.Cl
InChIInChI=1S/C12H17N3O4S.ClH/c1-10-9-11(15(16)17)3-4-12(10)20(18,19)14-7-2-5-13-6-8-14;/h3-4,9,13H,2,5-8H2,1H3;1H
InChIKeyMQGZKRKNWNLXKH-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-(2-chloro-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963349
1-(2-ethyl-5-nitrophenyl)sulfonyl-1,4-diazepane
CID 119963612
1-(2-fluoro-5-nitrophenyl)sulfonyl-1,4-diazepane
CID 43255319
4-(2-methyl-4-nitrophenyl)sulfonylpiperazin-2-one
CID 37496718
3-methyl-1-(2-methyl-4-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 119982218
1-[2-methyl-4-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane;hydrochloride
CID 120999360
1-(3-methyl-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963568
N-(4-methylphenyl)-4-nitro-2-piperazin-1-ylsulfonylaniline;hydrochloride
CID 172868023
(4-fluorophenyl)-[4-(2-methyl-4-nitrophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 78870369
1-[1-(2-methyl-4-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine
CID 119975033
methyl 4-(1,4-diazepan-1-ylsulfonyl)-3-methylbenzoate
CID 119963560
N-methyl-2-[1-(2-methyl-4-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride
CID 120718273

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride?
The IUPAC name of 1-(2-methyl-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride (CID 119963542) is 1-(2-methyl-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride.
What is the SMILES notation for 1-(2-methyl-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride?
The canonical SMILES for 1-(2-methyl-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride is Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCCNCC1.Cl.
What is the InChIKey of 1-(2-methyl-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride?
The InChIKey is MQGZKRKNWNLXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S.ClH/c1-10-9-11(15(16)17)3-4-12(10)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-(2-methyl-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride?
1-(2-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-(2-methyl-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride is sourced from PubChem (CID 119963542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).