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

C20H22N4O5S — CID 42654442

IUPACN-(3-acetamidophenyl)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzamide
SMILESCC(=O)Nc1cccc(NC(=O)c2ccc(NC(=O)NC3CCS(=O)(=O)C3)cc2)c1
InChIInChI=1S/C20H22N4O5S/c1-13(25)21-16-3-2-4-17(11-16)22-19(26)14-5-7-15(8-6-14)23-20(27)24-18-9-10-30(28,29)12-18/h2-8,11,18H,9-10,12H2,1H3,(H,21,25)(H,22,26)(H2,23,24,27)
InChIKeyDOLPTRMGMRQPTO-UHFFFAOYSA-N
MW430.49 g/mol
LogP2.21
Rot. Bonds5

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

N-(3-acetamidophenyl)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzamide (PubChem CID 42654442) has the molecular formula C20H22N4O5S and a molecular weight of 430.49 g/mol. Its IUPAC name is N-(3-acetamidophenyl)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzamide.

Molecular Properties

Compound NameN-(3-acetamidophenyl)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzamide
PubChem CID42654442
Molecular FormulaC20H22N4O5S
Molecular Weight430.49 g/mol
Exact Mass430.13
IUPAC NameN-(3-acetamidophenyl)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzamide
SMILESCC(=O)Nc1cccc(NC(=O)c2ccc(NC(=O)NC3CCS(=O)(=O)C3)cc2)c1
InChIInChI=1S/C20H22N4O5S/c1-13(25)21-16-3-2-4-17(11-16)22-19(26)14-5-7-15(8-6-14)23-20(27)24-18-9-10-30(28,29)12-18/h2-8,11,18H,9-10,12H2,1H3,(H,21,25)(H,22,26)(H2,23,24,27)
InChIKeyDOLPTRMGMRQPTO-UHFFFAOYSA-N
XLogP2.21
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-acetylphenyl)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzamide
CID 42655672
N-(1,3-benzodioxol-5-yl)-4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide
CID 39347045
N-[3-[(1,1-dioxothiolan-3-yl)amino]phenyl]acetamide
CID 24704399
N-(3-chloro-4-fluorophenyl)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide
CID 39354742
1-N-(1,1-dioxothiolan-3-yl)-4-N-(3-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109048157
3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-propan-2-ylbenzamide
CID 39311712
N-cyclopentyl-3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide
CID 39335172
N-cycloheptyl-3-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzamide
CID 42653331
2-(3-acetamidoanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide
CID 109260824
1-(4-bromophenyl)-3-(1,1-dioxothiolan-3-yl)urea
CID 47191942
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)urea
CID 7236834
4-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[(2S)-2-hydroxy-2-phenylethyl]benzamide
CID 39314332

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamidophenyl)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzamide?
The IUPAC name of N-(3-acetamidophenyl)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzamide (CID 42654442) is N-(3-acetamidophenyl)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzamide.
What is the SMILES notation for N-(3-acetamidophenyl)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzamide?
The canonical SMILES for N-(3-acetamidophenyl)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzamide is CC(=O)Nc1cccc(NC(=O)c2ccc(NC(=O)NC3CCS(=O)(=O)C3)cc2)c1.
What is the InChIKey of N-(3-acetamidophenyl)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzamide?
The InChIKey is DOLPTRMGMRQPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5S/c1-13(25)21-16-3-2-4-17(11-16)22-19(26)14-5-7-15(8-6-14)23-20(27)24-18-9-10-30(28,29)12-18/h2-8,11,18H,9-10,12H2,1H3,(H,21,25)(H,22,26)(H2,23,24,27).
What are the key properties of N-(3-acetamidophenyl)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzamide?
N-(3-acetamidophenyl)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzamide has a molecular weight of 430.49 g/mol, XLogP of 2.21, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamidophenyl)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzamide is sourced from PubChem (CID 42654442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).