N-[(2R)-1-amino-1-oxopent-4-yn-2-yl]-3-[methyl-(4-methylphenyl)sulfamoyl]benzamide

C20H21N3O4S — CID 97070399

IUPACN-[(2R)-1-amino-1-oxopent-4-yn-2-yl]-3-[methyl-(4-methylphenyl)sulfamoyl]benzamide
SMILESC#CC[C@@H](NC(=O)c1cccc(S(=O)(=O)N(C)c2ccc(C)cc2)c1)C(N)=O
InChIInChI=1S/C20H21N3O4S/c1-4-6-18(19(21)24)22-20(25)15-7-5-8-17(13-15)28(26,27)23(3)16-11-9-14(2)10-12-16/h1,5,7-13,18H,6H2,2-3H3,(H2,21,24)(H,22,25)/t18-/m1/s1
InChIKeySVYQTOREIMDCLX-GOSISDBHSA-N
MW399.47 g/mol
LogP1.43
Rot. Bonds7

About N-[(2R)-1-amino-1-oxopent-4-yn-2-yl]-3-[methyl-(4-methylphenyl)sulfamoyl]benzamide

N-[(2R)-1-amino-1-oxopent-4-yn-2-yl]-3-[methyl-(4-methylphenyl)sulfamoyl]benzamide (PubChem CID 97070399) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is N-[(2R)-1-amino-1-oxopent-4-yn-2-yl]-3-[methyl-(4-methylphenyl)sulfamoyl]benzamide.

Molecular Properties

Compound NameN-[(2R)-1-amino-1-oxopent-4-yn-2-yl]-3-[methyl-(4-methylphenyl)sulfamoyl]benzamide
PubChem CID97070399
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC NameN-[(2R)-1-amino-1-oxopent-4-yn-2-yl]-3-[methyl-(4-methylphenyl)sulfamoyl]benzamide
SMILESC#CC[C@@H](NC(=O)c1cccc(S(=O)(=O)N(C)c2ccc(C)cc2)c1)C(N)=O
InChIInChI=1S/C20H21N3O4S/c1-4-6-18(19(21)24)22-20(25)15-7-5-8-17(13-15)28(26,27)23(3)16-11-9-14(2)10-12-16/h1,5,7-13,18H,6H2,2-3H3,(H2,21,24)(H,22,25)/t18-/m1/s1
InChIKeySVYQTOREIMDCLX-GOSISDBHSA-N
XLogP1.43
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[methyl-(4-methylphenyl)sulfamoyl]-N-(4-phenylbutan-2-yl)benzamide
CID 132670833
N-(1-amino-2-methylpropan-2-yl)-3-[methyl-(4-methylphenyl)sulfamoyl]benzamide
CID 119521508
N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-3-[methyl-(4-methylphenyl)sulfamoyl]benzamide
CID 125043107
N-tert-butyl-3-[methyl-(4-methylphenyl)sulfamoyl]benzamide
CID 2670988
N-(3-methylbutyl)-3-[methyl-(4-methylphenyl)sulfamoyl]benzamide
CID 2677261
N-[(1S)-1-(furan-2-yl)ethyl]-3-[methyl-(4-methylphenyl)sulfamoyl]benzamide
CID 9481851
N-[2-(dimethylamino)-2-oxoethyl]-3-[methyl-(4-methylphenyl)sulfamoyl]benzamide
CID 9480630
3-[(4-fluorophenyl)-methylsulfamoyl]-N-[1-(4-methylphenyl)propyl]benzamide
CID 132672050
methyl 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 9273487
N-methyl-N-(4-methylphenyl)-3-[(pyridine-4-carbonylamino)carbamoyl]benzenesulfonamide
CID 25163438
3-[(4-methoxyphenyl)-methylsulfamoyl]-N-prop-2-ynylbenzamide
CID 30600851
3-[methyl-(3-methylphenyl)sulfamoyl]-N-[1-(4-methylphenyl)ethyl]benzamide
CID 132666889

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-amino-1-oxopent-4-yn-2-yl]-3-[methyl-(4-methylphenyl)sulfamoyl]benzamide?
The IUPAC name of N-[(2R)-1-amino-1-oxopent-4-yn-2-yl]-3-[methyl-(4-methylphenyl)sulfamoyl]benzamide (CID 97070399) is N-[(2R)-1-amino-1-oxopent-4-yn-2-yl]-3-[methyl-(4-methylphenyl)sulfamoyl]benzamide.
What is the SMILES notation for N-[(2R)-1-amino-1-oxopent-4-yn-2-yl]-3-[methyl-(4-methylphenyl)sulfamoyl]benzamide?
The canonical SMILES for N-[(2R)-1-amino-1-oxopent-4-yn-2-yl]-3-[methyl-(4-methylphenyl)sulfamoyl]benzamide is C#CC[C@@H](NC(=O)c1cccc(S(=O)(=O)N(C)c2ccc(C)cc2)c1)C(N)=O.
What is the InChIKey of N-[(2R)-1-amino-1-oxopent-4-yn-2-yl]-3-[methyl-(4-methylphenyl)sulfamoyl]benzamide?
The InChIKey is SVYQTOREIMDCLX-GOSISDBHSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-4-6-18(19(21)24)22-20(25)15-7-5-8-17(13-15)28(26,27)23(3)16-11-9-14(2)10-12-16/h1,5,7-13,18H,6H2,2-3H3,(H2,21,24)(H,22,25)/t18-/m1/s1.
What are the key properties of N-[(2R)-1-amino-1-oxopent-4-yn-2-yl]-3-[methyl-(4-methylphenyl)sulfamoyl]benzamide?
N-[(2R)-1-amino-1-oxopent-4-yn-2-yl]-3-[methyl-(4-methylphenyl)sulfamoyl]benzamide has a molecular weight of 399.47 g/mol, XLogP of 1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-amino-1-oxopent-4-yn-2-yl]-3-[methyl-(4-methylphenyl)sulfamoyl]benzamide is sourced from PubChem (CID 97070399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).