N-(3-acetylphenyl)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzamide

C20H21N3O5S — CID 42655672

IUPACN-(3-acetylphenyl)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzamide
SMILESCC(=O)c1cccc(NC(=O)c2ccc(NC(=O)NC3CCS(=O)(=O)C3)cc2)c1
InChIInChI=1S/C20H21N3O5S/c1-13(24)15-3-2-4-17(11-15)21-19(25)14-5-7-16(8-6-14)22-20(26)23-18-9-10-29(27,28)12-18/h2-8,11,18H,9-10,12H2,1H3,(H,21,25)(H2,22,23,26)
InChIKeyCXGOEKPETRWKSN-UHFFFAOYSA-N
MW415.47 g/mol
LogP2.45
Rot. Bonds5

About N-(3-acetylphenyl)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzamide

N-(3-acetylphenyl)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzamide (PubChem CID 42655672) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is N-(3-acetylphenyl)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzamide
PubChem CID42655672
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC NameN-(3-acetylphenyl)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzamide
SMILESCC(=O)c1cccc(NC(=O)c2ccc(NC(=O)NC3CCS(=O)(=O)C3)cc2)c1
InChIInChI=1S/C20H21N3O5S/c1-13(24)15-3-2-4-17(11-15)21-19(25)14-5-7-16(8-6-14)22-20(26)23-18-9-10-29(27,28)12-18/h2-8,11,18H,9-10,12H2,1H3,(H,21,25)(H2,22,23,26)
InChIKeyCXGOEKPETRWKSN-UHFFFAOYSA-N
XLogP2.45
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-acetamidophenyl)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzamide
CID 42654442
3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-propan-2-ylbenzamide
CID 39311712
N-(3-chloro-4-fluorophenyl)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide
CID 39354742
N-cyclopentyl-3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide
CID 39335172
N-(3-acetylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]acetamide
CID 51718598
N-cycloheptyl-3-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzamide
CID 42653331
N-(1,3-benzodioxol-5-yl)-4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide
CID 39347045
1-N-(1,1-dioxothiolan-3-yl)-4-N-(3-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109048157
1-(3-acetylphenyl)-3-cyclopropylurea
CID 47032116
3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-(2-phenylethyl)benzamide
CID 39337107
6-(3-acetylanilino)-N-(1,1-dioxothiolan-3-yl)pyridine-3-carboxamide
CID 109159393
N-(1H-benzimidazol-2-yl)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide
CID 39348286

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzamide?
The IUPAC name of N-(3-acetylphenyl)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzamide (CID 42655672) is N-(3-acetylphenyl)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzamide.
What is the SMILES notation for N-(3-acetylphenyl)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzamide?
The canonical SMILES for N-(3-acetylphenyl)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzamide is CC(=O)c1cccc(NC(=O)c2ccc(NC(=O)NC3CCS(=O)(=O)C3)cc2)c1.
What is the InChIKey of N-(3-acetylphenyl)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzamide?
The InChIKey is CXGOEKPETRWKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-13(24)15-3-2-4-17(11-15)21-19(25)14-5-7-16(8-6-14)22-20(26)23-18-9-10-29(27,28)12-18/h2-8,11,18H,9-10,12H2,1H3,(H,21,25)(H2,22,23,26).
What are the key properties of N-(3-acetylphenyl)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzamide?
N-(3-acetylphenyl)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzamide has a molecular weight of 415.47 g/mol, XLogP of 2.45, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzamide is sourced from PubChem (CID 42655672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).