4-[4-(4-piperidin-1-ylsulfonylphenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile

C23H28N4O4S2 — CID 55703622

IUPAC4-[4-(4-piperidin-1-ylsulfonylphenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(S(=O)(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2)cc1
InChIInChI=1S/C23H28N4O4S2/c24-19-20-5-7-21(8-6-20)25-13-4-16-27(18-17-25)33(30,31)23-11-9-22(10-12-23)32(28,29)26-14-2-1-3-15-26/h5-12H,1-4,13-18H2
InChIKeyQRECJKWKLCRAEZ-UHFFFAOYSA-N
MW488.64 g/mol
LogP2.63
Rot. Bonds5

About 4-[4-(4-piperidin-1-ylsulfonylphenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile

4-[4-(4-piperidin-1-ylsulfonylphenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile (PubChem CID 55703622) has the molecular formula C23H28N4O4S2 and a molecular weight of 488.64 g/mol. Its IUPAC name is 4-[4-(4-piperidin-1-ylsulfonylphenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(4-piperidin-1-ylsulfonylphenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
PubChem CID55703622
Molecular FormulaC23H28N4O4S2
Molecular Weight488.64 g/mol
Exact Mass488.16
IUPAC Name4-[4-(4-piperidin-1-ylsulfonylphenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(S(=O)(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2)cc1
InChIInChI=1S/C23H28N4O4S2/c24-19-20-5-7-21(8-6-20)25-13-4-16-27(18-17-25)33(30,31)23-11-9-22(10-12-23)32(28,29)26-14-2-1-3-15-26/h5-12H,1-4,13-18H2
InChIKeyQRECJKWKLCRAEZ-UHFFFAOYSA-N
XLogP2.63
TPSA101.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 3714840
4-(4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-yl)benzonitrile
CID 55703494
4-[4-(3-bromophenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703429
4-[4-[4-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55721038
4-[4-(2,4,6-trichlorophenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55872059
4-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703300
4-[4-(4-chloro-3-methylphenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 113081105
4-[4-(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]benzonitrile
CID 55720739
4-[4-[4-(difluoromethylsulfonyl)phenyl]-1,4-diazepan-1-yl]benzonitrile
CID 51119674
4-cyano-N-(4-piperidin-1-ylphenyl)benzenesulfonamide
CID 3856559
4-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703692
4-[4-(4-chloro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703269

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-piperidin-1-ylsulfonylphenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-[4-(4-piperidin-1-ylsulfonylphenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile (CID 55703622) is 4-[4-(4-piperidin-1-ylsulfonylphenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-(4-piperidin-1-ylsulfonylphenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-[4-(4-piperidin-1-ylsulfonylphenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile is N#Cc1ccc(N2CCCN(S(=O)(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2)cc1.
What is the InChIKey of 4-[4-(4-piperidin-1-ylsulfonylphenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is QRECJKWKLCRAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S2/c24-19-20-5-7-21(8-6-20)25-13-4-16-27(18-17-25)33(30,31)23-11-9-22(10-12-23)32(28,29)26-14-2-1-3-15-26/h5-12H,1-4,13-18H2.
What are the key properties of 4-[4-(4-piperidin-1-ylsulfonylphenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile?
4-[4-(4-piperidin-1-ylsulfonylphenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 488.64 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-piperidin-1-ylsulfonylphenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 55703622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).