2-[4-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]piperazin-1-yl]sulfonylbenzonitrile

C25H30N4O5S2 — CID 98404317

IUPAC2-[4-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESC[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)cc2)C1
InChIInChI=1S/C25H30N4O5S2/c1-19-15-20(2)18-29(17-19)35(31,32)23-9-7-21(8-10-23)25(30)27-11-13-28(14-12-27)36(33,34)24-6-4-3-5-22(24)16-26/h3-10,19-20H,11-15,17-18H2,1-2H3/t19-,20-/m0/s1
InChIKeyLDYAHFULZKJBIR-PMACEKPBSA-N
MW530.67 g/mol
LogP2.37
Rot. Bonds5

About 2-[4-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]piperazin-1-yl]sulfonylbenzonitrile

2-[4-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 98404317) has the molecular formula C25H30N4O5S2 and a molecular weight of 530.67 g/mol. Its IUPAC name is 2-[4-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID98404317
Molecular FormulaC25H30N4O5S2
Molecular Weight530.67 g/mol
Exact Mass530.17
IUPAC Name2-[4-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESC[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)cc2)C1
InChIInChI=1S/C25H30N4O5S2/c1-19-15-20(2)18-29(17-19)35(31,32)23-9-7-21(8-10-23)25(30)27-11-13-28(14-12-27)36(33,34)24-6-4-3-5-22(24)16-26/h3-10,19-20H,11-15,17-18H2,1-2H3/t19-,20-/m0/s1
InChIKeyLDYAHFULZKJBIR-PMACEKPBSA-N
XLogP2.37
TPSA118.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.67
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(4-chlorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822428
2-[4-(4-fluorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822354
2-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 110805398
2-[4-[4-(4-fluorophenoxy)benzoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 24679940
4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid
CID 175456558
2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 26898983
3,4-dihydro-1H-isoquinolin-2-yl-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone
CID 51415840
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]methanone
CID 42904877
2-[4-(3-nitrobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 7942101
2-[4-(2-iodobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 27807016
2-[4-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]piperazin-1-yl]sulfonylbenzonitrile
CID 30879579
1-[4-[4-(4-methylpiperidine-1-carbonyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 30453081

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]piperazin-1-yl]sulfonylbenzonitrile (CID 98404317) is 2-[4-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]piperazin-1-yl]sulfonylbenzonitrile is C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)cc2)C1.
What is the InChIKey of 2-[4-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is LDYAHFULZKJBIR-PMACEKPBSA-N. The full InChI is InChI=1S/C25H30N4O5S2/c1-19-15-20(2)18-29(17-19)35(31,32)23-9-7-21(8-10-23)25(30)27-11-13-28(14-12-27)36(33,34)24-6-4-3-5-22(24)16-26/h3-10,19-20H,11-15,17-18H2,1-2H3/t19-,20-/m0/s1.
What are the key properties of 2-[4-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]piperazin-1-yl]sulfonylbenzonitrile?
2-[4-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 530.67 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 98404317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).