3-[4-(4-morpholin-4-ylsulfonylphenyl)sulfonylpiperazin-1-yl]propanenitrile

C17H24N4O5S2 — CID 4122063

IUPAC3-[4-(4-morpholin-4-ylsulfonylphenyl)sulfonylpiperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1
InChIInChI=1S/C17H24N4O5S2/c18-6-1-7-19-8-10-20(11-9-19)27(22,23)16-2-4-17(5-3-16)28(24,25)21-12-14-26-15-13-21/h2-5H,1,7-15H2
InChIKeyZNHFZYGVRLDECM-UHFFFAOYSA-N
MW428.54 g/mol
LogP-0.07
Rot. Bonds6

About 3-[4-(4-morpholin-4-ylsulfonylphenyl)sulfonylpiperazin-1-yl]propanenitrile

3-[4-(4-morpholin-4-ylsulfonylphenyl)sulfonylpiperazin-1-yl]propanenitrile (PubChem CID 4122063) has the molecular formula C17H24N4O5S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 3-[4-(4-morpholin-4-ylsulfonylphenyl)sulfonylpiperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(4-morpholin-4-ylsulfonylphenyl)sulfonylpiperazin-1-yl]propanenitrile
PubChem CID4122063
Molecular FormulaC17H24N4O5S2
Molecular Weight428.54 g/mol
Exact Mass428.12
IUPAC Name3-[4-(4-morpholin-4-ylsulfonylphenyl)sulfonylpiperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1
InChIInChI=1S/C17H24N4O5S2/c18-6-1-7-19-8-10-20(11-9-19)27(22,23)16-2-4-17(5-3-16)28(24,25)21-12-14-26-15-13-21/h2-5H,1,7-15H2
InChIKeyZNHFZYGVRLDECM-UHFFFAOYSA-N
XLogP-0.07
TPSA111.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-morpholinopropyl)benzene-1,4-disulfonamide (I-2)
CID 25059530
4-[3-(Piperidine-1-sulfonyl)-benzenesulfonyl]-morpholine
CID 1456422
4-(4-Pyrrolidin-1-ylsulfonylphenyl)sulfonylmorpholine
CID 1168274
4-[4-(2,6-Dimethylpiperidin-1-yl)sulfonylphenyl]sulfonylmorpholine
CID 3226866
Benzene-1,4-disulfonic acid 1-dimethylamide 4-[(2-morpholin-4-yl-ethyl)-amide]
CID 23724415
N,N-bis(but-2-ynyl)-4-morpholin-4-ylsulfonylbenzenesulfonamide
CID 646302
4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide
CID 4117906
4-[3-(4-Ethylpiperazin-1-yl)sulfonylphenyl]sulfonylmorpholine
CID 3214673
4-{[4-(2-Cyanoethyl)piperazin-1-YL]sulfonyl}-N,N-diethylbenzene-1-sulfonamide
CID 4122234
4-{[3-(Morpholin-4-ylsulfonyl)phenyl]sulfonyl}morpholine
CID 1079028
Stk380091
CID 2885987
Zinc00286890
CID 559413

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-morpholin-4-ylsulfonylphenyl)sulfonylpiperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-(4-morpholin-4-ylsulfonylphenyl)sulfonylpiperazin-1-yl]propanenitrile (CID 4122063) is 3-[4-(4-morpholin-4-ylsulfonylphenyl)sulfonylpiperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-(4-morpholin-4-ylsulfonylphenyl)sulfonylpiperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-(4-morpholin-4-ylsulfonylphenyl)sulfonylpiperazin-1-yl]propanenitrile is N#CCCN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1.
What is the InChIKey of 3-[4-(4-morpholin-4-ylsulfonylphenyl)sulfonylpiperazin-1-yl]propanenitrile?
The InChIKey is ZNHFZYGVRLDECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O5S2/c18-6-1-7-19-8-10-20(11-9-19)27(22,23)16-2-4-17(5-3-16)28(24,25)21-12-14-26-15-13-21/h2-5H,1,7-15H2.
What are the key properties of 3-[4-(4-morpholin-4-ylsulfonylphenyl)sulfonylpiperazin-1-yl]propanenitrile?
3-[4-(4-morpholin-4-ylsulfonylphenyl)sulfonylpiperazin-1-yl]propanenitrile has a molecular weight of 428.54 g/mol, XLogP of -0.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-morpholin-4-ylsulfonylphenyl)sulfonylpiperazin-1-yl]propanenitrile is sourced from PubChem (CID 4122063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).