3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[2-(4-fluorophenyl)ethyl]benzamide

C20H22FN3O4S — CID 39352092

IUPAC3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[2-(4-fluorophenyl)ethyl]benzamide
SMILESO=C(Nc1cccc(C(=O)NCCc2ccc(F)cc2)c1)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H22FN3O4S/c21-16-6-4-14(5-7-16)8-10-22-19(25)15-2-1-3-17(12-15)23-20(26)24-18-9-11-29(27,28)13-18/h1-7,12,18H,8-11,13H2,(H,22,25)(H2,23,24,26)/t18-/m0/s1
InChIKeyFNFYSESTVJAWHI-SFHVURJKSA-N
MW419.48 g/mol
LogP2.11
Rot. Bonds6

About 3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[2-(4-fluorophenyl)ethyl]benzamide

3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[2-(4-fluorophenyl)ethyl]benzamide (PubChem CID 39352092) has the molecular formula C20H22FN3O4S and a molecular weight of 419.48 g/mol. Its IUPAC name is 3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[2-(4-fluorophenyl)ethyl]benzamide.

Molecular Properties

Compound Name3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[2-(4-fluorophenyl)ethyl]benzamide
PubChem CID39352092
Molecular FormulaC20H22FN3O4S
Molecular Weight419.48 g/mol
Exact Mass419.13
IUPAC Name3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[2-(4-fluorophenyl)ethyl]benzamide
SMILESO=C(Nc1cccc(C(=O)NCCc2ccc(F)cc2)c1)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H22FN3O4S/c21-16-6-4-14(5-7-16)8-10-22-19(25)15-2-1-3-17(12-15)23-20(26)24-18-9-11-29(27,28)13-18/h1-7,12,18H,8-11,13H2,(H,22,25)(H2,23,24,26)/t18-/m0/s1
InChIKeyFNFYSESTVJAWHI-SFHVURJKSA-N
XLogP2.11
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-(2-phenylethyl)benzamide
CID 39337107
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
3-N-(1,1-dioxothiolan-3-yl)-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide
CID 109055261
N-[2-(4-aminophenyl)ethyl]-3-(cyclopropylcarbamoylamino)benzamide;hydrochloride
CID 119549671
N'-(1,1-dioxothiolan-3-yl)-N-[2-(4-fluorophenyl)ethyl]oxamide
CID 108526868
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
3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 42655880
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)urea
CID 7236834
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-(3-fluorophenyl)ethyl]urea
CID 94017685
N-[(3S)-1,1-dioxothiolan-3-yl]-3-[(4-fluorophenyl)methoxy]benzamide
CID 51925377

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[2-(4-fluorophenyl)ethyl]benzamide?
The IUPAC name of 3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[2-(4-fluorophenyl)ethyl]benzamide (CID 39352092) is 3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[2-(4-fluorophenyl)ethyl]benzamide.
What is the SMILES notation for 3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[2-(4-fluorophenyl)ethyl]benzamide?
The canonical SMILES for 3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[2-(4-fluorophenyl)ethyl]benzamide is O=C(Nc1cccc(C(=O)NCCc2ccc(F)cc2)c1)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[2-(4-fluorophenyl)ethyl]benzamide?
The InChIKey is FNFYSESTVJAWHI-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22FN3O4S/c21-16-6-4-14(5-7-16)8-10-22-19(25)15-2-1-3-17(12-15)23-20(26)24-18-9-11-29(27,28)13-18/h1-7,12,18H,8-11,13H2,(H,22,25)(H2,23,24,26)/t18-/m0/s1.
What are the key properties of 3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[2-(4-fluorophenyl)ethyl]benzamide?
3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[2-(4-fluorophenyl)ethyl]benzamide has a molecular weight of 419.48 g/mol, XLogP of 2.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[2-(4-fluorophenyl)ethyl]benzamide is sourced from PubChem (CID 39352092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).