N-[3-(diethylaminomethyl)phenyl]-4-(prop-2-ynylsulfamoyl)benzamide

C21H25N3O3S — CID 43073846

IUPACN-[3-(diethylaminomethyl)phenyl]-4-(prop-2-ynylsulfamoyl)benzamide
SMILESC#CCNS(=O)(=O)c1ccc(C(=O)Nc2cccc(CN(CC)CC)c2)cc1
InChIInChI=1S/C21H25N3O3S/c1-4-14-22-28(26,27)20-12-10-18(11-13-20)21(25)23-19-9-7-8-17(15-19)16-24(5-2)6-3/h1,7-13,15,22H,5-6,14,16H2,2-3H3,(H,23,25)
InChIKeyJXBGFUCHLBQGQX-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.69
Rot. Bonds9

About N-[3-(diethylaminomethyl)phenyl]-4-(prop-2-ynylsulfamoyl)benzamide

N-[3-(diethylaminomethyl)phenyl]-4-(prop-2-ynylsulfamoyl)benzamide (PubChem CID 43073846) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-[3-(diethylaminomethyl)phenyl]-4-(prop-2-ynylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[3-(diethylaminomethyl)phenyl]-4-(prop-2-ynylsulfamoyl)benzamide
PubChem CID43073846
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC NameN-[3-(diethylaminomethyl)phenyl]-4-(prop-2-ynylsulfamoyl)benzamide
SMILESC#CCNS(=O)(=O)c1ccc(C(=O)Nc2cccc(CN(CC)CC)c2)cc1
InChIInChI=1S/C21H25N3O3S/c1-4-14-22-28(26,27)20-12-10-18(11-13-20)21(25)23-19-9-7-8-17(15-19)16-24(5-2)6-3/h1,7-13,15,22H,5-6,14,16H2,2-3H3,(H,23,25)
InChIKeyJXBGFUCHLBQGQX-UHFFFAOYSA-N
XLogP2.69
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.69
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

N-(3-acetylphenyl)-4-(prop-2-ynylsulfamoyl)benzamide
CID 34833159
3-fluoro-N-[3-[[[4-(prop-2-ynylsulfamoyl)benzoyl]amino]methyl]phenyl]benzamide
CID 55948629
N-(3,4-difluorophenyl)-4-(prop-2-ynylsulfamoyl)benzamide
CID 33314597
4-(diethylaminomethyl)-N-(3-ethynylphenyl)benzamide
CID 46426668
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(prop-2-ynylsulfamoyl)benzamide
CID 46420748
N-(3-fluoro-4-methylphenyl)-4-(prop-2-ynylsulfamoyl)benzamide
CID 33314755
N-[3-(diethylaminomethyl)phenyl]-5-iodothiophene-3-carboxamide
CID 78949828
N-ethyl-3-[[3-(prop-2-ynylsulfamoyl)benzoyl]amino]benzamide
CID 46524259
N-phenyl-3-(prop-2-ynylsulfamoyl)benzamide
CID 46664277
N-[3-(diethylaminomethyl)phenyl]-3,4-dimethoxybenzamide
CID 43073865
N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-4-[(4-methylphenyl)sulfamoyl]benzamide
CID 34338889
N-[(3-methylphenyl)methyl]-4-(prop-2-ynylsulfamoyl)benzamide
CID 38295775

Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylaminomethyl)phenyl]-4-(prop-2-ynylsulfamoyl)benzamide?
The IUPAC name of N-[3-(diethylaminomethyl)phenyl]-4-(prop-2-ynylsulfamoyl)benzamide (CID 43073846) is N-[3-(diethylaminomethyl)phenyl]-4-(prop-2-ynylsulfamoyl)benzamide.
What is the SMILES notation for N-[3-(diethylaminomethyl)phenyl]-4-(prop-2-ynylsulfamoyl)benzamide?
The canonical SMILES for N-[3-(diethylaminomethyl)phenyl]-4-(prop-2-ynylsulfamoyl)benzamide is C#CCNS(=O)(=O)c1ccc(C(=O)Nc2cccc(CN(CC)CC)c2)cc1.
What is the InChIKey of N-[3-(diethylaminomethyl)phenyl]-4-(prop-2-ynylsulfamoyl)benzamide?
The InChIKey is JXBGFUCHLBQGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-4-14-22-28(26,27)20-12-10-18(11-13-20)21(25)23-19-9-7-8-17(15-19)16-24(5-2)6-3/h1,7-13,15,22H,5-6,14,16H2,2-3H3,(H,23,25).
What are the key properties of N-[3-(diethylaminomethyl)phenyl]-4-(prop-2-ynylsulfamoyl)benzamide?
N-[3-(diethylaminomethyl)phenyl]-4-(prop-2-ynylsulfamoyl)benzamide has a molecular weight of 399.52 g/mol, XLogP of 2.69, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylaminomethyl)phenyl]-4-(prop-2-ynylsulfamoyl)benzamide is sourced from PubChem (CID 43073846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).