N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]-4-(prop-2-ynylsulfamoyl)benzamide

C20H23N3O5S2 — CID 43059176

IUPACN-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]-4-(prop-2-ynylsulfamoyl)benzamide
SMILESC#CCNS(=O)(=O)c1ccc(C(=O)NCc2cccc(S(=O)(=O)NC(C)C)c2)cc1
InChIInChI=1S/C20H23N3O5S2/c1-4-12-22-29(25,26)18-10-8-17(9-11-18)20(24)21-14-16-6-5-7-19(13-16)30(27,28)23-15(2)3/h1,5-11,13,15,22-23H,12,14H2,2-3H3,(H,21,24)
InChIKeyNRHOWSKNINIVMO-UHFFFAOYSA-N
MW449.55 g/mol
LogP1.21
Rot. Bonds9

About N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]-4-(prop-2-ynylsulfamoyl)benzamide

N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]-4-(prop-2-ynylsulfamoyl)benzamide (PubChem CID 43059176) has the molecular formula C20H23N3O5S2 and a molecular weight of 449.55 g/mol. Its IUPAC name is N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]-4-(prop-2-ynylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]-4-(prop-2-ynylsulfamoyl)benzamide
PubChem CID43059176
Molecular FormulaC20H23N3O5S2
Molecular Weight449.55 g/mol
Exact Mass449.11
IUPAC NameN-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]-4-(prop-2-ynylsulfamoyl)benzamide
SMILESC#CCNS(=O)(=O)c1ccc(C(=O)NCc2cccc(S(=O)(=O)NC(C)C)c2)cc1
InChIInChI=1S/C20H23N3O5S2/c1-4-12-22-29(25,26)18-10-8-17(9-11-18)20(24)21-14-16-6-5-7-19(13-16)30(27,28)23-15(2)3/h1,5-11,13,15,22-23H,12,14H2,2-3H3,(H,21,24)
InChIKeyNRHOWSKNINIVMO-UHFFFAOYSA-N
XLogP1.21
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-methylphenyl)methyl]-4-(prop-2-ynylsulfamoyl)benzamide
CID 38295775
N-[[3-(difluoromethoxy)phenyl]methyl]-4-(prop-2-ynylsulfamoyl)benzamide
CID 49390939
N-[(3-cyanophenyl)methyl]-4-(propan-2-ylsulfamoyl)benzamide
CID 94044019
N-[[3-(2-methylpropanoylamino)phenyl]methyl]-3-(prop-2-ynylsulfamoyl)benzamide
CID 33023181
N-[(4-chlorophenyl)methyl]-4-(prop-2-ynylsulfamoyl)benzamide
CID 33313792
3-fluoro-N-[3-[[[4-(prop-2-ynylsulfamoyl)benzoyl]amino]methyl]phenyl]benzamide
CID 55948629
N-[3-oxo-3-[[3-(propan-2-ylsulfamoyl)phenyl]methylamino]propyl]benzamide
CID 46585360
N-propan-2-yl-4-(prop-2-ynylsulfamoyl)benzamide
CID 51297855
N-(2-hydroxypropyl)-4-(prop-2-ynylsulfamoyl)benzamide
CID 78856021
N-[[4-(dimethylamino)phenyl]methyl]-4-(prop-2-ynylsulfamoyl)benzamide
CID 33318428
4-(prop-2-ynylsulfamoyl)-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 33322312
N-[(4-phenoxyphenyl)methyl]-4-(prop-2-ynylsulfamoyl)benzamide
CID 60618856

Frequently Asked Questions

What is the IUPAC name of N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]-4-(prop-2-ynylsulfamoyl)benzamide?
The IUPAC name of N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]-4-(prop-2-ynylsulfamoyl)benzamide (CID 43059176) is N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]-4-(prop-2-ynylsulfamoyl)benzamide.
What is the SMILES notation for N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]-4-(prop-2-ynylsulfamoyl)benzamide?
The canonical SMILES for N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]-4-(prop-2-ynylsulfamoyl)benzamide is C#CCNS(=O)(=O)c1ccc(C(=O)NCc2cccc(S(=O)(=O)NC(C)C)c2)cc1.
What is the InChIKey of N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]-4-(prop-2-ynylsulfamoyl)benzamide?
The InChIKey is NRHOWSKNINIVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S2/c1-4-12-22-29(25,26)18-10-8-17(9-11-18)20(24)21-14-16-6-5-7-19(13-16)30(27,28)23-15(2)3/h1,5-11,13,15,22-23H,12,14H2,2-3H3,(H,21,24).
What are the key properties of N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]-4-(prop-2-ynylsulfamoyl)benzamide?
N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]-4-(prop-2-ynylsulfamoyl)benzamide has a molecular weight of 449.55 g/mol, XLogP of 1.21, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]-4-(prop-2-ynylsulfamoyl)benzamide is sourced from PubChem (CID 43059176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).