4-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)-1,4-diazepan-1-yl]benzonitrile

C22H25N5O5S — CID 55828668

IUPAC4-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(c3ccc([N+](=O)[O-])cc3S(=O)(=O)N3CCOCC3)CC2)cc1
InChIInChI=1S/C22H25N5O5S/c23-17-18-2-4-19(5-3-18)24-8-1-9-25(11-10-24)21-7-6-20(27(28)29)16-22(21)33(30,31)26-12-14-32-15-13-26/h2-7,16H,1,8-15H2
InChIKeyUQIMAMOKMBSBFZ-UHFFFAOYSA-N
MW471.54 g/mol
LogP2.20
Rot. Bonds5

About 4-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)-1,4-diazepan-1-yl]benzonitrile

4-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)-1,4-diazepan-1-yl]benzonitrile (PubChem CID 55828668) has the molecular formula C22H25N5O5S and a molecular weight of 471.54 g/mol. Its IUPAC name is 4-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)-1,4-diazepan-1-yl]benzonitrile
PubChem CID55828668
Molecular FormulaC22H25N5O5S
Molecular Weight471.54 g/mol
Exact Mass471.16
IUPAC Name4-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(c3ccc([N+](=O)[O-])cc3S(=O)(=O)N3CCOCC3)CC2)cc1
InChIInChI=1S/C22H25N5O5S/c23-17-18-2-4-19(5-3-18)24-8-1-9-25(11-10-24)21-7-6-20(27(28)29)16-22(21)33(30,31)26-12-14-32-15-13-26/h2-7,16H,1,8-15H2
InChIKeyUQIMAMOKMBSBFZ-UHFFFAOYSA-N
XLogP2.20
TPSA120.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)-1,4-diazepane
CID 87015937
1-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperazin-1-yl]ethanone
CID 3276698
1-methyl-4-[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]piperazine
CID 2920412
4-[5-nitro-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]sulfonylmorpholine
CID 26451906
(3S)-N,N-diethyl-1-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperidine-3-carboxamide
CID 27002680
4-[2-[2-(3-methylphenyl)pyrrolidin-1-yl]-5-nitrophenyl]sulfonylmorpholine
CID 60526957
4-(2-ethyl-5-nitrophenyl)sulfonylmorpholine
CID 47454150
4-[4-(4-piperidin-1-ylsulfonylphenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703622
2-[4-(2,4-dinitrophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26453982
2-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)benzonitrile
CID 3677173
4-[2-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]-5-nitrophenyl]sulfonylmorpholine
CID 24561483
2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 9184042

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)-1,4-diazepan-1-yl]benzonitrile (CID 55828668) is 4-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)-1,4-diazepan-1-yl]benzonitrile is N#Cc1ccc(N2CCCN(c3ccc([N+](=O)[O-])cc3S(=O)(=O)N3CCOCC3)CC2)cc1.
What is the InChIKey of 4-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is UQIMAMOKMBSBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O5S/c23-17-18-2-4-19(5-3-18)24-8-1-9-25(11-10-24)21-7-6-20(27(28)29)16-22(21)33(30,31)26-12-14-32-15-13-26/h2-7,16H,1,8-15H2.
What are the key properties of 4-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)-1,4-diazepan-1-yl]benzonitrile?
4-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 471.54 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 55828668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).