1-benzyl-4-(3-methylsulfonyl-2-nitrophenyl)-1,4-diazepane

C19H23N3O4S — CID 133393241

IUPAC1-benzyl-4-(3-methylsulfonyl-2-nitrophenyl)-1,4-diazepane
SMILESCS(=O)(=O)c1cccc(N2CCCN(Cc3ccccc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C19H23N3O4S/c1-27(25,26)18-10-5-9-17(19(18)22(23)24)21-12-6-11-20(13-14-21)15-16-7-3-2-4-8-16/h2-5,7-10H,6,11-15H2,1H3
InChIKeySETVHJVWFJEERO-UHFFFAOYSA-N
MW389.48 g/mol
LogP2.71
Rot. Bonds5

About 1-benzyl-4-(3-methylsulfonyl-2-nitrophenyl)-1,4-diazepane

1-benzyl-4-(3-methylsulfonyl-2-nitrophenyl)-1,4-diazepane (PubChem CID 133393241) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is 1-benzyl-4-(3-methylsulfonyl-2-nitrophenyl)-1,4-diazepane.

Molecular Properties

Compound Name1-benzyl-4-(3-methylsulfonyl-2-nitrophenyl)-1,4-diazepane
PubChem CID133393241
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC Name1-benzyl-4-(3-methylsulfonyl-2-nitrophenyl)-1,4-diazepane
SMILESCS(=O)(=O)c1cccc(N2CCCN(Cc3ccccc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C19H23N3O4S/c1-27(25,26)18-10-5-9-17(19(18)22(23)24)21-12-6-11-20(13-14-21)15-16-7-3-2-4-8-16/h2-5,7-10H,6,11-15H2,1H3
InChIKeySETVHJVWFJEERO-UHFFFAOYSA-N
XLogP2.71
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 52.71
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

1-(3-methylsulfonyl-2-nitrophenyl)-4-(naphthalen-1-ylmethyl)piperazine
CID 133393177
1-(2,2-difluoroethyl)-4-(3-methylsulfonyl-2-nitrophenyl)piperazine
CID 133393836
1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(3-methylsulfonyl-2-nitrophenyl)piperazine
CID 133413856
1-(3-methylsulfonyl-2-nitrophenyl)-4-pyridin-2-ylpiperazine
CID 133393005
3-[[4-(2-methylsulfonylphenyl)piperazin-1-yl]methyl]phenol
CID 71996585
1-benzyl-4-(2-nitrophenyl)piperazine
CID 518171
1-benzyl-4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine
CID 168512953
6-(3-methylsulfonyl-2-nitrophenyl)-6-azaspiro[3.4]octane
CID 99780504
2-[4-(3-fluoro-2-nitrophenyl)-1,4-diazepan-1-yl]acetic acid
CID 62824669
3-methyl-1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-ol
CID 114680963
4-(4-benzylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 9187044
4-(ethoxymethyl)-1-(3-methylsulfonyl-2-nitrophenyl)piperidine
CID 133413985

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(3-methylsulfonyl-2-nitrophenyl)-1,4-diazepane?
The IUPAC name of 1-benzyl-4-(3-methylsulfonyl-2-nitrophenyl)-1,4-diazepane (CID 133393241) is 1-benzyl-4-(3-methylsulfonyl-2-nitrophenyl)-1,4-diazepane.
What is the SMILES notation for 1-benzyl-4-(3-methylsulfonyl-2-nitrophenyl)-1,4-diazepane?
The canonical SMILES for 1-benzyl-4-(3-methylsulfonyl-2-nitrophenyl)-1,4-diazepane is CS(=O)(=O)c1cccc(N2CCCN(Cc3ccccc3)CC2)c1[N+](=O)[O-].
What is the InChIKey of 1-benzyl-4-(3-methylsulfonyl-2-nitrophenyl)-1,4-diazepane?
The InChIKey is SETVHJVWFJEERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-27(25,26)18-10-5-9-17(19(18)22(23)24)21-12-6-11-20(13-14-21)15-16-7-3-2-4-8-16/h2-5,7-10H,6,11-15H2,1H3.
What are the key properties of 1-benzyl-4-(3-methylsulfonyl-2-nitrophenyl)-1,4-diazepane?
1-benzyl-4-(3-methylsulfonyl-2-nitrophenyl)-1,4-diazepane has a molecular weight of 389.48 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(3-methylsulfonyl-2-nitrophenyl)-1,4-diazepane is sourced from PubChem (CID 133393241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).