3-(benzenesulfonylmethyl)-N-but-3-ynylsulfonylbenzamide

C18H17NO5S2 — CID 100741201

IUPAC3-(benzenesulfonylmethyl)-N-but-3-ynylsulfonylbenzamide
SMILESC#CCCS(=O)(=O)NC(=O)c1cccc(CS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C18H17NO5S2/c1-2-3-12-26(23,24)19-18(20)16-9-7-8-15(13-16)14-25(21,22)17-10-5-4-6-11-17/h1,4-11,13H,3,12,14H2,(H,19,20)
InChIKeyPKMITUCHJYJHHL-UHFFFAOYSA-N
MW391.47 g/mol
LogP1.74
Rot. Bonds7

About 3-(benzenesulfonylmethyl)-N-but-3-ynylsulfonylbenzamide

3-(benzenesulfonylmethyl)-N-but-3-ynylsulfonylbenzamide (PubChem CID 100741201) has the molecular formula C18H17NO5S2 and a molecular weight of 391.47 g/mol. Its IUPAC name is 3-(benzenesulfonylmethyl)-N-but-3-ynylsulfonylbenzamide.

Molecular Properties

Compound Name3-(benzenesulfonylmethyl)-N-but-3-ynylsulfonylbenzamide
PubChem CID100741201
Molecular FormulaC18H17NO5S2
Molecular Weight391.47 g/mol
Exact Mass391.05
IUPAC Name3-(benzenesulfonylmethyl)-N-but-3-ynylsulfonylbenzamide
SMILESC#CCCS(=O)(=O)NC(=O)c1cccc(CS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C18H17NO5S2/c1-2-3-12-26(23,24)19-18(20)16-9-7-8-15(13-16)14-25(21,22)17-10-5-4-6-11-17/h1,4-11,13H,3,12,14H2,(H,19,20)
InChIKeyPKMITUCHJYJHHL-UHFFFAOYSA-N
XLogP1.74
TPSA97.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(benzenesulfonyl)ethyl]-3-(benzenesulfonylmethyl)benzamide
CID 55844593
3-(benzenesulfonylmethyl)-N-(2-hydroxypropyl)benzamide
CID 78887849
3-(benzenesulfonylmethyl)-N-(1,2-diphenylethyl)benzamide
CID 55773574
3-(benzenesulfonylmethyl)-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]benzamide
CID 55786930
N-(2-amino-1-cyclopropylethyl)-3-(benzenesulfonylmethyl)benzamide
CID 119617679
3-(benzenesulfonylmethyl)-N-[3-(propylcarbamoyl)phenyl]benzamide
CID 55776645
3-(benzenesulfonylmethyl)-N-(3-imidazol-1-ylpropyl)benzamide
CID 55771311
N'-[3-(benzenesulfonylmethyl)benzoyl]-3-methyl-1-benzofuran-2-carbohydrazide
CID 55789468
N-hydroxyacetamide;N-hydroxy-3-prop-2-ynylbenzamide
CID 142235742
3-(benzenesulfonylmethyl)-N-(5-chloro-2,4-dimethoxyphenyl)benzamide
CID 55770768
3-(benzenesulfonylmethyl)-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]benzamide
CID 60514504
3-(benzenesulfonylmethyl)-N'-[2-(1H-indol-3-yl)acetyl]benzohydrazide
CID 46490610

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonylmethyl)-N-but-3-ynylsulfonylbenzamide?
The IUPAC name of 3-(benzenesulfonylmethyl)-N-but-3-ynylsulfonylbenzamide (CID 100741201) is 3-(benzenesulfonylmethyl)-N-but-3-ynylsulfonylbenzamide.
What is the SMILES notation for 3-(benzenesulfonylmethyl)-N-but-3-ynylsulfonylbenzamide?
The canonical SMILES for 3-(benzenesulfonylmethyl)-N-but-3-ynylsulfonylbenzamide is C#CCCS(=O)(=O)NC(=O)c1cccc(CS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 3-(benzenesulfonylmethyl)-N-but-3-ynylsulfonylbenzamide?
The InChIKey is PKMITUCHJYJHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5S2/c1-2-3-12-26(23,24)19-18(20)16-9-7-8-15(13-16)14-25(21,22)17-10-5-4-6-11-17/h1,4-11,13H,3,12,14H2,(H,19,20).
What are the key properties of 3-(benzenesulfonylmethyl)-N-but-3-ynylsulfonylbenzamide?
3-(benzenesulfonylmethyl)-N-but-3-ynylsulfonylbenzamide has a molecular weight of 391.47 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonylmethyl)-N-but-3-ynylsulfonylbenzamide is sourced from PubChem (CID 100741201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).