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

C27H27N5O4S — CID 56666717

IUPACN-[5-[3-(benzenesulfonamido)phenyl]-1H-pyrazol-3-yl]-4-(morpholin-4-ylmethyl)benzamide
SMILESO=C(Nc1cc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)[nH]n1)c1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C27H27N5O4S/c33-27(21-11-9-20(10-12-21)19-32-13-15-36-16-14-32)28-26-18-25(29-30-26)22-5-4-6-23(17-22)31-37(34,35)24-7-2-1-3-8-24/h1-12,17-18,31H,13-16,19H2,(H2,28,29,30,33)
InChIKeyPTGDNBWLPMBSTB-UHFFFAOYSA-N
MW517.61 g/mol
LogP3.96
Rot. Bonds8

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

N-[5-[3-(benzenesulfonamido)phenyl]-1H-pyrazol-3-yl]-4-(morpholin-4-ylmethyl)benzamide (PubChem CID 56666717) has the molecular formula C27H27N5O4S and a molecular weight of 517.61 g/mol. Its IUPAC name is N-[5-[3-(benzenesulfonamido)phenyl]-1H-pyrazol-3-yl]-4-(morpholin-4-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[5-[3-(benzenesulfonamido)phenyl]-1H-pyrazol-3-yl]-4-(morpholin-4-ylmethyl)benzamide
PubChem CID56666717
Molecular FormulaC27H27N5O4S
Molecular Weight517.61 g/mol
Exact Mass517.18
IUPAC NameN-[5-[3-(benzenesulfonamido)phenyl]-1H-pyrazol-3-yl]-4-(morpholin-4-ylmethyl)benzamide
SMILESO=C(Nc1cc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)[nH]n1)c1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C27H27N5O4S/c33-27(21-11-9-20(10-12-21)19-32-13-15-36-16-14-32)28-26-18-25(29-30-26)22-5-4-6-23(17-22)31-37(34,35)24-7-2-1-3-8-24/h1-12,17-18,31H,13-16,19H2,(H2,28,29,30,33)
InChIKeyPTGDNBWLPMBSTB-UHFFFAOYSA-N
XLogP3.96
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.61
LogP ≤ 53.96
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-(morpholin-4-ylmethyl)benzamide?
The IUPAC name of N-[5-[3-(benzenesulfonamido)phenyl]-1H-pyrazol-3-yl]-4-(morpholin-4-ylmethyl)benzamide (CID 56666717) is N-[5-[3-(benzenesulfonamido)phenyl]-1H-pyrazol-3-yl]-4-(morpholin-4-ylmethyl)benzamide.
What is the SMILES notation for N-[5-[3-(benzenesulfonamido)phenyl]-1H-pyrazol-3-yl]-4-(morpholin-4-ylmethyl)benzamide?
The canonical SMILES for N-[5-[3-(benzenesulfonamido)phenyl]-1H-pyrazol-3-yl]-4-(morpholin-4-ylmethyl)benzamide is O=C(Nc1cc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)[nH]n1)c1ccc(CN2CCOCC2)cc1.
What is the InChIKey of N-[5-[3-(benzenesulfonamido)phenyl]-1H-pyrazol-3-yl]-4-(morpholin-4-ylmethyl)benzamide?
The InChIKey is PTGDNBWLPMBSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O4S/c33-27(21-11-9-20(10-12-21)19-32-13-15-36-16-14-32)28-26-18-25(29-30-26)22-5-4-6-23(17-22)31-37(34,35)24-7-2-1-3-8-24/h1-12,17-18,31H,13-16,19H2,(H2,28,29,30,33).
What are the key properties of N-[5-[3-(benzenesulfonamido)phenyl]-1H-pyrazol-3-yl]-4-(morpholin-4-ylmethyl)benzamide?
N-[5-[3-(benzenesulfonamido)phenyl]-1H-pyrazol-3-yl]-4-(morpholin-4-ylmethyl)benzamide has a molecular weight of 517.61 g/mol, XLogP of 3.96, 8 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-(morpholin-4-ylmethyl)benzamide is sourced from PubChem (CID 56666717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).