N-[5-[3-(benzenesulfonamido)phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

C27H28N6O3S — CID 56673651

IUPACN-[5-[3-(benzenesulfonamido)phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3cc(-c4cccc(NS(=O)(=O)c5ccccc5)c4)[nH]n3)cc2)CC1
InChIInChI=1S/C27H28N6O3S/c1-32-14-16-33(17-15-32)23-12-10-20(11-13-23)27(34)28-26-19-25(29-30-26)21-6-5-7-22(18-21)31-37(35,36)24-8-3-2-4-9-24/h2-13,18-19,31H,14-17H2,1H3,(H2,28,29,30,34)
InChIKeyRRKKHABFIOHAOI-UHFFFAOYSA-N
MW516.63 g/mol
LogP3.88
Rot. Bonds7

About N-[5-[3-(benzenesulfonamido)phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

N-[5-[3-(benzenesulfonamido)phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 56673651) has the molecular formula C27H28N6O3S and a molecular weight of 516.63 g/mol. Its IUPAC name is N-[5-[3-(benzenesulfonamido)phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[5-[3-(benzenesulfonamido)phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
PubChem CID56673651
Molecular FormulaC27H28N6O3S
Molecular Weight516.63 g/mol
Exact Mass516.19
IUPAC NameN-[5-[3-(benzenesulfonamido)phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3cc(-c4cccc(NS(=O)(=O)c5ccccc5)c4)[nH]n3)cc2)CC1
InChIInChI=1S/C27H28N6O3S/c1-32-14-16-33(17-15-32)23-12-10-20(11-13-23)27(34)28-26-19-25(29-30-26)21-6-5-7-22(18-21)31-37(35,36)24-8-3-2-4-9-24/h2-13,18-19,31H,14-17H2,1H3,(H2,28,29,30,34)
InChIKeyRRKKHABFIOHAOI-UHFFFAOYSA-N
XLogP3.88
TPSA110.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.63
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(benzenesulfonamido)phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of N-[5-[3-(benzenesulfonamido)phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (CID 56673651) is N-[5-[3-(benzenesulfonamido)phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[5-[3-(benzenesulfonamido)phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[5-[3-(benzenesulfonamido)phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is CN1CCN(c2ccc(C(=O)Nc3cc(-c4cccc(NS(=O)(=O)c5ccccc5)c4)[nH]n3)cc2)CC1.
What is the InChIKey of N-[5-[3-(benzenesulfonamido)phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is RRKKHABFIOHAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3S/c1-32-14-16-33(17-15-32)23-12-10-20(11-13-23)27(34)28-26-19-25(29-30-26)21-6-5-7-22(18-21)31-37(35,36)24-8-3-2-4-9-24/h2-13,18-19,31H,14-17H2,1H3,(H2,28,29,30,34).
What are the key properties of N-[5-[3-(benzenesulfonamido)phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
N-[5-[3-(benzenesulfonamido)phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 516.63 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(benzenesulfonamido)phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 56673651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).