N-[2-[4-[2-[4-(cyanomethyl)phenyl]-3-pyridinyl]piperazin-1-yl]ethyl]-N,1-dimethylpyrazole-4-sulfonamide

C24H29N7O2S — CID 59252207

IUPACN-[2-[4-[2-[4-(cyanomethyl)phenyl]-3-pyridinyl]piperazin-1-yl]ethyl]-N,1-dimethylpyrazole-4-sulfonamide
SMILESCN(CCN1CCN(c2cccnc2-c2ccc(CC#N)cc2)CC1)S(=O)(=O)c1cnn(C)c1
InChIInChI=1S/C24H29N7O2S/c1-28-19-22(18-27-28)34(32,33)29(2)12-13-30-14-16-31(17-15-30)23-4-3-11-26-24(23)21-7-5-20(6-8-21)9-10-25/h3-8,11,18-19H,9,12-17H2,1-2H3
InChIKeyHGRQOOHLTDPXNI-UHFFFAOYSA-N
MW479.61 g/mol
LogP1.99
Rot. Bonds8

About N-[2-[4-[2-[4-(cyanomethyl)phenyl]-3-pyridinyl]piperazin-1-yl]ethyl]-N,1-dimethylpyrazole-4-sulfonamide

N-[2-[4-[2-[4-(cyanomethyl)phenyl]-3-pyridinyl]piperazin-1-yl]ethyl]-N,1-dimethylpyrazole-4-sulfonamide (PubChem CID 59252207) has the molecular formula C24H29N7O2S and a molecular weight of 479.61 g/mol. Its IUPAC name is N-[2-[4-[2-[4-(cyanomethyl)phenyl]-3-pyridinyl]piperazin-1-yl]ethyl]-N,1-dimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-[4-[2-[4-(cyanomethyl)phenyl]-3-pyridinyl]piperazin-1-yl]ethyl]-N,1-dimethylpyrazole-4-sulfonamide
PubChem CID59252207
Molecular FormulaC24H29N7O2S
Molecular Weight479.61 g/mol
Exact Mass479.21
IUPAC NameN-[2-[4-[2-[4-(cyanomethyl)phenyl]-3-pyridinyl]piperazin-1-yl]ethyl]-N,1-dimethylpyrazole-4-sulfonamide
SMILESCN(CCN1CCN(c2cccnc2-c2ccc(CC#N)cc2)CC1)S(=O)(=O)c1cnn(C)c1
InChIInChI=1S/C24H29N7O2S/c1-28-19-22(18-27-28)34(32,33)29(2)12-13-30-14-16-31(17-15-30)23-4-3-11-26-24(23)21-7-5-20(6-8-21)9-10-25/h3-8,11,18-19H,9,12-17H2,1-2H3
InChIKeyHGRQOOHLTDPXNI-UHFFFAOYSA-N
XLogP1.99
TPSA98.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-[4-(cyanomethyl)phenyl]-3-pyridinyl]piperazin-1-yl]ethyl]-N,1-dimethylpyrazole-4-sulfonamide?
The IUPAC name of N-[2-[4-[2-[4-(cyanomethyl)phenyl]-3-pyridinyl]piperazin-1-yl]ethyl]-N,1-dimethylpyrazole-4-sulfonamide (CID 59252207) is N-[2-[4-[2-[4-(cyanomethyl)phenyl]-3-pyridinyl]piperazin-1-yl]ethyl]-N,1-dimethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[2-[4-[2-[4-(cyanomethyl)phenyl]-3-pyridinyl]piperazin-1-yl]ethyl]-N,1-dimethylpyrazole-4-sulfonamide?
The canonical SMILES for N-[2-[4-[2-[4-(cyanomethyl)phenyl]-3-pyridinyl]piperazin-1-yl]ethyl]-N,1-dimethylpyrazole-4-sulfonamide is CN(CCN1CCN(c2cccnc2-c2ccc(CC#N)cc2)CC1)S(=O)(=O)c1cnn(C)c1.
What is the InChIKey of N-[2-[4-[2-[4-(cyanomethyl)phenyl]-3-pyridinyl]piperazin-1-yl]ethyl]-N,1-dimethylpyrazole-4-sulfonamide?
The InChIKey is HGRQOOHLTDPXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O2S/c1-28-19-22(18-27-28)34(32,33)29(2)12-13-30-14-16-31(17-15-30)23-4-3-11-26-24(23)21-7-5-20(6-8-21)9-10-25/h3-8,11,18-19H,9,12-17H2,1-2H3.
What are the key properties of N-[2-[4-[2-[4-(cyanomethyl)phenyl]-3-pyridinyl]piperazin-1-yl]ethyl]-N,1-dimethylpyrazole-4-sulfonamide?
N-[2-[4-[2-[4-(cyanomethyl)phenyl]-3-pyridinyl]piperazin-1-yl]ethyl]-N,1-dimethylpyrazole-4-sulfonamide has a molecular weight of 479.61 g/mol, XLogP of 1.99, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-[4-(cyanomethyl)phenyl]-3-pyridinyl]piperazin-1-yl]ethyl]-N,1-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 59252207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).