1-(3-methylsulfonyl-4-nitrophenyl)-4-propyl-1,4-diazepane

C15H23N3O4S — CID 133401780

IUPAC1-(3-methylsulfonyl-4-nitrophenyl)-4-propyl-1,4-diazepane
SMILESCCCN1CCCN(c2ccc([N+](=O)[O-])c(S(C)(=O)=O)c2)CC1
InChIInChI=1S/C15H23N3O4S/c1-3-7-16-8-4-9-17(11-10-16)13-5-6-14(18(19)20)15(12-13)23(2,21)22/h5-6,12H,3-4,7-11H2,1-2H3
InChIKeyWEAGKGAYLQJLRH-UHFFFAOYSA-N
MW341.43 g/mol
LogP1.92
Rot. Bonds5

About 1-(3-methylsulfonyl-4-nitrophenyl)-4-propyl-1,4-diazepane

1-(3-methylsulfonyl-4-nitrophenyl)-4-propyl-1,4-diazepane (PubChem CID 133401780) has the molecular formula C15H23N3O4S and a molecular weight of 341.43 g/mol. Its IUPAC name is 1-(3-methylsulfonyl-4-nitrophenyl)-4-propyl-1,4-diazepane.

Molecular Properties

Compound Name1-(3-methylsulfonyl-4-nitrophenyl)-4-propyl-1,4-diazepane
PubChem CID133401780
Molecular FormulaC15H23N3O4S
Molecular Weight341.43 g/mol
Exact Mass341.14
IUPAC Name1-(3-methylsulfonyl-4-nitrophenyl)-4-propyl-1,4-diazepane
SMILESCCCN1CCCN(c2ccc([N+](=O)[O-])c(S(C)(=O)=O)c2)CC1
InChIInChI=1S/C15H23N3O4S/c1-3-7-16-8-4-9-17(11-10-16)13-5-6-14(18(19)20)15(12-13)23(2,21)22/h5-6,12H,3-4,7-11H2,1-2H3
InChIKeyWEAGKGAYLQJLRH-UHFFFAOYSA-N
XLogP1.92
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-methylsulfonyl-4-(4-propylpiperazin-1-yl)phenol
CID 22345218
1-(4-chloro-3-nitrophenyl)-4-propylpiperazine
CID 22345152
5-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2-nitrophenol
CID 71165211
9-methyl-3-(3-methylsulfonyl-4-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane
CID 133402711
6-chloro-2-[[4-(3-methylsulfonyl-4-nitrophenyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridine
CID 133405075
4,5-dimethyl-2-[4-(3-methylsulfonyl-4-nitrophenyl)piperazin-1-yl]-1,3-thiazole
CID 133391314
1-(3,5-dichloro-2-pyridinyl)-4-(3-methylsulfonyl-4-nitrophenyl)piperazine
CID 133400573
[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]methanol
CID 133401297
5-(4-ethylpiperazin-1-yl)-2-nitroaniline
CID 59845904
3-(2-methylpropoxy)-1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidine
CID 133412591
1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-4-propylpiperazine
CID 4822749
N-benzyl-5-(4-butylpiperazin-1-yl)-2-nitroaniline
CID 11660675

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonyl-4-nitrophenyl)-4-propyl-1,4-diazepane?
The IUPAC name of 1-(3-methylsulfonyl-4-nitrophenyl)-4-propyl-1,4-diazepane (CID 133401780) is 1-(3-methylsulfonyl-4-nitrophenyl)-4-propyl-1,4-diazepane.
What is the SMILES notation for 1-(3-methylsulfonyl-4-nitrophenyl)-4-propyl-1,4-diazepane?
The canonical SMILES for 1-(3-methylsulfonyl-4-nitrophenyl)-4-propyl-1,4-diazepane is CCCN1CCCN(c2ccc([N+](=O)[O-])c(S(C)(=O)=O)c2)CC1.
What is the InChIKey of 1-(3-methylsulfonyl-4-nitrophenyl)-4-propyl-1,4-diazepane?
The InChIKey is WEAGKGAYLQJLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4S/c1-3-7-16-8-4-9-17(11-10-16)13-5-6-14(18(19)20)15(12-13)23(2,21)22/h5-6,12H,3-4,7-11H2,1-2H3.
What are the key properties of 1-(3-methylsulfonyl-4-nitrophenyl)-4-propyl-1,4-diazepane?
1-(3-methylsulfonyl-4-nitrophenyl)-4-propyl-1,4-diazepane has a molecular weight of 341.43 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonyl-4-nitrophenyl)-4-propyl-1,4-diazepane is sourced from PubChem (CID 133401780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).