N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(benzenesulfonamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide

C28H27N5O5S — CID 134397178

IUPACN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(benzenesulfonamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2ccc(CNS(=O)(=O)c3ccccc3)cc2)n1
InChIInChI=1S/C28H27N5O5S/c1-19-16-25(28(36)31-24(26(34)27(29)35)17-20-8-4-2-5-9-20)33(32-19)22-14-12-21(13-15-22)18-30-39(37,38)23-10-6-3-7-11-23/h2-16,24,30H,17-18H2,1H3,(H2,29,35)(H,31,36)
InChIKeyALVFPMXDYMDTBG-UHFFFAOYSA-N
MW545.62 g/mol
LogP2.05
Rot. Bonds11

About N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(benzenesulfonamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(benzenesulfonamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 134397178) has the molecular formula C28H27N5O5S and a molecular weight of 545.62 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(benzenesulfonamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(benzenesulfonamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID134397178
Molecular FormulaC28H27N5O5S
Molecular Weight545.62 g/mol
Exact Mass545.17
IUPAC NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(benzenesulfonamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2ccc(CNS(=O)(=O)c3ccccc3)cc2)n1
InChIInChI=1S/C28H27N5O5S/c1-19-16-25(28(36)31-24(26(34)27(29)35)17-20-8-4-2-5-9-20)33(32-19)22-14-12-21(13-15-22)18-30-39(37,38)23-10-6-3-7-11-23/h2-16,24,30H,17-18H2,1H3,(H2,29,35)(H,31,36)
InChIKeyALVFPMXDYMDTBG-UHFFFAOYSA-N
XLogP2.05
TPSA153.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.62
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(benzenesulfonamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 134397026
2-[4-(acetamidomethyl)phenyl]-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(benzenesulfonamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-[4-[[(2-phenylacetyl)amino]methyl]phenyl]pyrazole-3-carboxamide;methyl N-[[4-[5-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate
CID 158114918
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-[(benzylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 134397170
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(4-methylsulfonylphenyl)pyrazole-3-carboxamide
CID 142753795
methyl N-[[4-[5-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate
CID 142753803
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-[4-(phenylmethoxymethyl)phenyl]pyrazole-3-carboxamide
CID 142753807
benzyl N-[[4-[5-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate
CID 142753670
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[(benzylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 142316952
benzyl N-[[4-[5-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;buta-1,3-diene
CID 142317020
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-(3-methylphenyl)pyrazole-3-carboxamide
CID 165387000
2-[3-(acetamidomethyl)phenyl]-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methylpyrazole-3-carboxamide
CID 134397013
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(3-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 134397042

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(benzenesulfonamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(benzenesulfonamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide (CID 134397178) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(benzenesulfonamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(benzenesulfonamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(benzenesulfonamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide is Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2ccc(CNS(=O)(=O)c3ccccc3)cc2)n1.
What is the InChIKey of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(benzenesulfonamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is ALVFPMXDYMDTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O5S/c1-19-16-25(28(36)31-24(26(34)27(29)35)17-20-8-4-2-5-9-20)33(32-19)22-14-12-21(13-15-22)18-30-39(37,38)23-10-6-3-7-11-23/h2-16,24,30H,17-18H2,1H3,(H2,29,35)(H,31,36).
What are the key properties of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(benzenesulfonamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide?
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(benzenesulfonamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 545.62 g/mol, XLogP of 2.05, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(benzenesulfonamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 134397178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).