N-(2-aminophenyl)-6-[4-(benzenesulfonyl)-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxamide

C24H27N5O3S — CID 16662808

IUPACN-(2-aminophenyl)-6-[4-(benzenesulfonyl)-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxamide
SMILESCC1(C)CN(c2ccc(C(=O)Nc3ccccc3N)cn2)CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H27N5O3S/c1-24(2)17-28(14-15-29(24)33(31,32)19-8-4-3-5-9-19)22-13-12-18(16-26-22)23(30)27-21-11-7-6-10-20(21)25/h3-13,16H,14-15,17,25H2,1-2H3,(H,27,30)
InChIKeyFRQWGCYGKCXMKM-UHFFFAOYSA-N
MW465.58 g/mol
LogP3.21
Rot. Bonds5

About N-(2-aminophenyl)-6-[4-(benzenesulfonyl)-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxamide

N-(2-aminophenyl)-6-[4-(benzenesulfonyl)-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxamide (PubChem CID 16662808) has the molecular formula C24H27N5O3S and a molecular weight of 465.58 g/mol. Its IUPAC name is N-(2-aminophenyl)-6-[4-(benzenesulfonyl)-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-6-[4-(benzenesulfonyl)-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxamide
PubChem CID16662808
Molecular FormulaC24H27N5O3S
Molecular Weight465.58 g/mol
Exact Mass465.18
IUPAC NameN-(2-aminophenyl)-6-[4-(benzenesulfonyl)-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxamide
SMILESCC1(C)CN(c2ccc(C(=O)Nc3ccccc3N)cn2)CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H27N5O3S/c1-24(2)17-28(14-15-29(24)33(31,32)19-8-4-3-5-9-19)22-13-12-18(16-26-22)23(30)27-21-11-7-6-10-20(21)25/h3-13,16H,14-15,17,25H2,1-2H3,(H,27,30)
InChIKeyFRQWGCYGKCXMKM-UHFFFAOYSA-N
XLogP3.21
TPSA108.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-6-[4-(benzenesulfonyl)-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-(2-aminophenyl)-6-[4-(benzenesulfonyl)-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxamide (CID 16662808) is N-(2-aminophenyl)-6-[4-(benzenesulfonyl)-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-(2-aminophenyl)-6-[4-(benzenesulfonyl)-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-(2-aminophenyl)-6-[4-(benzenesulfonyl)-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxamide is CC1(C)CN(c2ccc(C(=O)Nc3ccccc3N)cn2)CCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of N-(2-aminophenyl)-6-[4-(benzenesulfonyl)-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxamide?
The InChIKey is FRQWGCYGKCXMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3S/c1-24(2)17-28(14-15-29(24)33(31,32)19-8-4-3-5-9-19)22-13-12-18(16-26-22)23(30)27-21-11-7-6-10-20(21)25/h3-13,16H,14-15,17,25H2,1-2H3,(H,27,30).
What are the key properties of N-(2-aminophenyl)-6-[4-(benzenesulfonyl)-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxamide?
N-(2-aminophenyl)-6-[4-(benzenesulfonyl)-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 465.58 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-6-[4-(benzenesulfonyl)-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 16662808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).