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

C28H30N6O3S — CID 70654923

IUPACN-[5-[4-(benzenesulfonamidomethyl)phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(CNS(=O)(=O)c5ccccc5)cc4)[nH]n3)cc2)CC1
InChIInChI=1S/C28H30N6O3S/c1-33-15-17-34(18-16-33)24-13-11-23(12-14-24)28(35)30-27-19-26(31-32-27)22-9-7-21(8-10-22)20-29-38(36,37)25-5-3-2-4-6-25/h2-14,19,29H,15-18,20H2,1H3,(H2,30,31,32,35)
InChIKeyWFYFFAMAONWHGA-UHFFFAOYSA-N
MW530.65 g/mol
LogP3.56
Rot. Bonds8

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

N-[5-[4-(benzenesulfonamidomethyl)phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 70654923) has the molecular formula C28H30N6O3S and a molecular weight of 530.65 g/mol. Its IUPAC name is N-[5-[4-(benzenesulfonamidomethyl)phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[5-[4-(benzenesulfonamidomethyl)phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
PubChem CID70654923
Molecular FormulaC28H30N6O3S
Molecular Weight530.65 g/mol
Exact Mass530.21
IUPAC NameN-[5-[4-(benzenesulfonamidomethyl)phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(CNS(=O)(=O)c5ccccc5)cc4)[nH]n3)cc2)CC1
InChIInChI=1S/C28H30N6O3S/c1-33-15-17-34(18-16-33)24-13-11-23(12-14-24)28(35)30-27-19-26(31-32-27)22-9-7-21(8-10-22)20-29-38(36,37)25-5-3-2-4-6-25/h2-14,19,29H,15-18,20H2,1H3,(H2,30,31,32,35)
InChIKeyWFYFFAMAONWHGA-UHFFFAOYSA-N
XLogP3.56
TPSA110.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.65
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(benzenesulfonamidomethyl)phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of N-[5-[4-(benzenesulfonamidomethyl)phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (CID 70654923) is N-[5-[4-(benzenesulfonamidomethyl)phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[5-[4-(benzenesulfonamidomethyl)phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[5-[4-(benzenesulfonamidomethyl)phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(CNS(=O)(=O)c5ccccc5)cc4)[nH]n3)cc2)CC1.
What is the InChIKey of N-[5-[4-(benzenesulfonamidomethyl)phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is WFYFFAMAONWHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3S/c1-33-15-17-34(18-16-33)24-13-11-23(12-14-24)28(35)30-27-19-26(31-32-27)22-9-7-21(8-10-22)20-29-38(36,37)25-5-3-2-4-6-25/h2-14,19,29H,15-18,20H2,1H3,(H2,30,31,32,35).
What are the key properties of N-[5-[4-(benzenesulfonamidomethyl)phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
N-[5-[4-(benzenesulfonamidomethyl)phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 530.65 g/mol, XLogP of 3.56, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(benzenesulfonamidomethyl)phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 70654923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).