3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-propan-2-ylbenzamide

C15H21N3O4S — CID 39311712

IUPAC3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cccc(NC(=O)N[C@@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C15H21N3O4S/c1-10(2)16-14(19)11-4-3-5-12(8-11)17-15(20)18-13-6-7-23(21,22)9-13/h3-5,8,10,13H,6-7,9H2,1-2H3,(H,16,19)(H2,17,18,20)/t13-/m1/s1
InChIKeyZRBJPLUFJAPWTI-CYBMUJFWSA-N
MW339.42 g/mol
LogP1.13
Rot. Bonds4

About 3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-propan-2-ylbenzamide

3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-propan-2-ylbenzamide (PubChem CID 39311712) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is 3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-propan-2-ylbenzamide
PubChem CID39311712
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Name3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cccc(NC(=O)N[C@@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C15H21N3O4S/c1-10(2)16-14(19)11-4-3-5-12(8-11)17-15(20)18-13-6-7-23(21,22)9-13/h3-5,8,10,13H,6-7,9H2,1-2H3,(H,16,19)(H2,17,18,20)/t13-/m1/s1
InChIKeyZRBJPLUFJAPWTI-CYBMUJFWSA-N
XLogP1.13
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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
N-(3-acetylphenyl)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzamide
CID 42655672
3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-(2-phenylethyl)benzamide
CID 39337107
N-(3-chloro-4-fluorophenyl)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide
CID 39354742
N-(3-acetamidophenyl)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzamide
CID 42654442
3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[2-(4-fluorophenyl)ethyl]benzamide
CID 39352092
3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 42655880
N-(1H-benzimidazol-2-yl)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide
CID 39348286
N-(3-acetylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]acetamide
CID 51718598
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-nitrophenyl)urea
CID 7462537
3-(cyclopropanecarbonylamino)-N-propan-2-ylbenzamide
CID 17197396

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-propan-2-ylbenzamide?
The IUPAC name of 3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-propan-2-ylbenzamide (CID 39311712) is 3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-propan-2-ylbenzamide?
The canonical SMILES for 3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1cccc(NC(=O)N[C@@H]2CCS(=O)(=O)C2)c1.
What is the InChIKey of 3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-propan-2-ylbenzamide?
The InChIKey is ZRBJPLUFJAPWTI-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H21N3O4S/c1-10(2)16-14(19)11-4-3-5-12(8-11)17-15(20)18-13-6-7-23(21,22)9-13/h3-5,8,10,13H,6-7,9H2,1-2H3,(H,16,19)(H2,17,18,20)/t13-/m1/s1.
What are the key properties of 3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-propan-2-ylbenzamide?
3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-propan-2-ylbenzamide has a molecular weight of 339.42 g/mol, XLogP of 1.13, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 39311712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).