3-[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]-N,N-dimethyl-4-piperidin-1-ylbenzenesulfonamide

C26H33N5O3S — CID 55368190

IUPAC3-[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]-N,N-dimethyl-4-piperidin-1-ylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)c1
InChIInChI=1S/C26H33N5O3S/c1-28(2)35(33,34)23-10-11-25(30-12-4-3-5-13-30)24(18-23)26(32)31-16-14-29(15-17-31)20-22-8-6-21(19-27)7-9-22/h6-11,18H,3-5,12-17,20H2,1-2H3
InChIKeyILZLRSMRSWTCDD-UHFFFAOYSA-N
MW495.65 g/mol
LogP2.76
Rot. Bonds6

About 3-[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]-N,N-dimethyl-4-piperidin-1-ylbenzenesulfonamide

3-[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]-N,N-dimethyl-4-piperidin-1-ylbenzenesulfonamide (PubChem CID 55368190) has the molecular formula C26H33N5O3S and a molecular weight of 495.65 g/mol. Its IUPAC name is 3-[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]-N,N-dimethyl-4-piperidin-1-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]-N,N-dimethyl-4-piperidin-1-ylbenzenesulfonamide
PubChem CID55368190
Molecular FormulaC26H33N5O3S
Molecular Weight495.65 g/mol
Exact Mass495.23
IUPAC Name3-[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]-N,N-dimethyl-4-piperidin-1-ylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)c1
InChIInChI=1S/C26H33N5O3S/c1-28(2)35(33,34)23-10-11-25(30-12-4-3-5-13-30)24(18-23)26(32)31-16-14-29(15-17-31)20-22-8-6-21(19-27)7-9-22/h6-11,18H,3-5,12-17,20H2,1-2H3
InChIKeyILZLRSMRSWTCDD-UHFFFAOYSA-N
XLogP2.76
TPSA87.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-dimethyl-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]-4-piperidin-1-ylbenzenesulfonamide
CID 39969807
3-(4-but-3-ynylpiperazine-1-carbonyl)-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide
CID 86875946
3-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide
CID 55901778
1-[2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 31000690
4-[[4-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]methyl]benzonitrile
CID 43003153
3-[4-(4-cyanophenyl)piperazine-1-carbonyl]-N-methyl-4-piperidin-1-ylbenzenesulfonamide
CID 11442725
methyl 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-5-sulfamoylbenzoate
CID 55534363
3-fluoro-4-[4-(5-methylsulfonyl-2-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]benzonitrile
CID 59793707
(4-ethylpiperazin-1-yl)-(5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylphenyl)methanone
CID 134016872
N,N-dimethyl-3-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-4-pyrrolidin-1-ylbenzenesulfonamide
CID 55978794
5-(dimethylsulfamoyl)-2-piperidin-1-yl-N-[3-(piperidin-1-ylmethyl)phenyl]benzamide
CID 55673941
3-[4-(4-cyano-2-fluorophenyl)piperazine-1-carbonyl]-N-methyl-4-pyrrolidin-1-ylbenzenesulfonamide
CID 11465586

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]-N,N-dimethyl-4-piperidin-1-ylbenzenesulfonamide?
The IUPAC name of 3-[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]-N,N-dimethyl-4-piperidin-1-ylbenzenesulfonamide (CID 55368190) is 3-[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]-N,N-dimethyl-4-piperidin-1-ylbenzenesulfonamide.
What is the SMILES notation for 3-[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]-N,N-dimethyl-4-piperidin-1-ylbenzenesulfonamide?
The canonical SMILES for 3-[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]-N,N-dimethyl-4-piperidin-1-ylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)c1.
What is the InChIKey of 3-[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]-N,N-dimethyl-4-piperidin-1-ylbenzenesulfonamide?
The InChIKey is ILZLRSMRSWTCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O3S/c1-28(2)35(33,34)23-10-11-25(30-12-4-3-5-13-30)24(18-23)26(32)31-16-14-29(15-17-31)20-22-8-6-21(19-27)7-9-22/h6-11,18H,3-5,12-17,20H2,1-2H3.
What are the key properties of 3-[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]-N,N-dimethyl-4-piperidin-1-ylbenzenesulfonamide?
3-[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]-N,N-dimethyl-4-piperidin-1-ylbenzenesulfonamide has a molecular weight of 495.65 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]-N,N-dimethyl-4-piperidin-1-ylbenzenesulfonamide is sourced from PubChem (CID 55368190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).