1-[(4-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonyl-1,4-diazepane

C19H23N3O5S — CID 112807814

IUPAC1-[(4-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonyl-1,4-diazepane
SMILESCOc1ccc(CN2CCCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C19H23N3O5S/c1-27-18-8-6-16(7-9-18)15-20-10-3-11-21(13-12-20)28(25,26)19-5-2-4-17(14-19)22(23)24/h2,4-9,14H,3,10-13,15H2,1H3
InChIKeyMLCFHFBOEIMPBY-UHFFFAOYSA-N
MW405.48 g/mol
LogP2.50
Rot. Bonds6

About 1-[(4-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonyl-1,4-diazepane

1-[(4-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonyl-1,4-diazepane (PubChem CID 112807814) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonyl-1,4-diazepane
PubChem CID112807814
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC Name1-[(4-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonyl-1,4-diazepane
SMILESCOc1ccc(CN2CCCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C19H23N3O5S/c1-27-18-8-6-16(7-9-18)15-20-10-3-11-21(13-12-20)28(25,26)19-5-2-4-17(14-19)22(23)24/h2,4-9,14H,3,10-13,15H2,1H3
InChIKeyMLCFHFBOEIMPBY-UHFFFAOYSA-N
XLogP2.50
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 52.50
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-[(4-methylsulfanylphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine
CID 8744978
1-[(5-chloro-2-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine
CID 31316820
1-(4-methylphenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine
CID 1364878
1-[(4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 17367131
1-(4-methoxyphenyl)sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 24556314
1-[(3-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
CID 7336674
1-(3,4-dimethoxyphenyl)sulfonyl-4-(3-nitrophenyl)sulfonylpiperazine
CID 19684836
1-naphthalen-2-ylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 2901433
1-(2,5-dimethoxyphenyl)sulfonyl-4-[(4-nitrophenyl)methyl]piperazine
CID 8803994
1-(4-ethoxyphenyl)sulfonyl-4-[(4-methoxyphenyl)methyl]piperazine
CID 38253871
1-[(3,5-dimethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 1126227
1-[(4-methoxyphenyl)methyl]-4-pyridin-3-ylsulfonylpiperazine
CID 51079484

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonyl-1,4-diazepane?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonyl-1,4-diazepane (CID 112807814) is 1-[(4-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonyl-1,4-diazepane?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonyl-1,4-diazepane is COc1ccc(CN2CCCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonyl-1,4-diazepane?
The InChIKey is MLCFHFBOEIMPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-27-18-8-6-16(7-9-18)15-20-10-3-11-21(13-12-20)28(25,26)19-5-2-4-17(14-19)22(23)24/h2,4-9,14H,3,10-13,15H2,1H3.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonyl-1,4-diazepane?
1-[(4-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonyl-1,4-diazepane has a molecular weight of 405.48 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 112807814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).