1-methylsulfonyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,4-diazepane

C17H26N4O6S2 — CID 24632022

IUPAC1-methylsulfonyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,4-diazepane
SMILESCS(=O)(=O)N1CCCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H26N4O6S2/c1-28(24,25)19-11-5-8-18(12-13-19)16-7-6-15(14-17(16)21(22)23)29(26,27)20-9-3-2-4-10-20/h6-7,14H,2-5,8-13H2,1H3
InChIKeyVDFBKJAZSBOQKK-UHFFFAOYSA-N
MW446.55 g/mol
LogP1.24
Rot. Bonds5

About 1-methylsulfonyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,4-diazepane

1-methylsulfonyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,4-diazepane (PubChem CID 24632022) has the molecular formula C17H26N4O6S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is 1-methylsulfonyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,4-diazepane.

Molecular Properties

Compound Name1-methylsulfonyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,4-diazepane
PubChem CID24632022
Molecular FormulaC17H26N4O6S2
Molecular Weight446.55 g/mol
Exact Mass446.13
IUPAC Name1-methylsulfonyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,4-diazepane
SMILESCS(=O)(=O)N1CCCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H26N4O6S2/c1-28(24,25)19-11-5-8-18(12-13-19)16-7-6-15(14-17(16)21(22)23)29(26,27)20-9-3-2-4-10-20/h6-7,14H,2-5,8-13H2,1H3
InChIKeyVDFBKJAZSBOQKK-UHFFFAOYSA-N
XLogP1.24
TPSA121.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(4-chloro-2-nitrophenyl)-4-methylsulfonyl-1,4-diazepane
CID 134038762
1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-4-propylpiperazine
CID 4822749
[4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 16590084
N-[1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-4-yl]methanesulfonamide
CID 41332412
1-(4-methylphenyl)sulfonyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 18267203
ethyl 4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazine-1-carboxylate
CID 4796538
N,N-diethyl-4-(4-methylsulfonylpiperazin-1-yl)-3-nitrobenzenesulfonamide
CID 24525906
1-[4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazin-1-yl]-3-methylbutan-1-one
CID 24661902
(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidine
CID 129419099
1-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperidin-3-ol
CID 18074908
[(3S)-1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol
CID 9311191
(2R,6R)-2,6-dimethyl-4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)morpholine
CID 8933248

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,4-diazepane?
The IUPAC name of 1-methylsulfonyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,4-diazepane (CID 24632022) is 1-methylsulfonyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,4-diazepane.
What is the SMILES notation for 1-methylsulfonyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,4-diazepane?
The canonical SMILES for 1-methylsulfonyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,4-diazepane is CS(=O)(=O)N1CCCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-methylsulfonyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,4-diazepane?
The InChIKey is VDFBKJAZSBOQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O6S2/c1-28(24,25)19-11-5-8-18(12-13-19)16-7-6-15(14-17(16)21(22)23)29(26,27)20-9-3-2-4-10-20/h6-7,14H,2-5,8-13H2,1H3.
What are the key properties of 1-methylsulfonyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,4-diazepane?
1-methylsulfonyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,4-diazepane has a molecular weight of 446.55 g/mol, XLogP of 1.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,4-diazepane is sourced from PubChem (CID 24632022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).