3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-(2-phenylethyl)benzamide

C20H23N3O4S — CID 39337107

IUPAC3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-(2-phenylethyl)benzamide
SMILESO=C(Nc1cccc(C(=O)NCCc2ccccc2)c1)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H23N3O4S/c24-19(21-11-9-15-5-2-1-3-6-15)16-7-4-8-17(13-16)22-20(25)23-18-10-12-28(26,27)14-18/h1-8,13,18H,9-12,14H2,(H,21,24)(H2,22,23,25)/t18-/m0/s1
InChIKeyCLOHEESHTAUDHI-SFHVURJKSA-N
MW401.49 g/mol
LogP1.97
Rot. Bonds6

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

3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-(2-phenylethyl)benzamide (PubChem CID 39337107) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is 3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound Name3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-(2-phenylethyl)benzamide
PubChem CID39337107
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-(2-phenylethyl)benzamide
SMILESO=C(Nc1cccc(C(=O)NCCc2ccccc2)c1)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H23N3O4S/c24-19(21-11-9-15-5-2-1-3-6-15)16-7-4-8-17(13-16)22-20(25)23-18-10-12-28(26,27)14-18/h1-8,13,18H,9-12,14H2,(H,21,24)(H2,22,23,25)/t18-/m0/s1
InChIKeyCLOHEESHTAUDHI-SFHVURJKSA-N
XLogP1.97
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[2-(4-fluorophenyl)ethyl]benzamide
CID 39352092
3-N-(1,1-dioxothiolan-3-yl)-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide
CID 109055261
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-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 42655880
3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-propan-2-ylbenzamide
CID 39311712
N-[2-(4-aminophenyl)ethyl]-3-(cyclopropylcarbamoylamino)benzamide;hydrochloride
CID 119549671
N-(3-acetylphenyl)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzamide
CID 42655672
4-(cyclopropylcarbamoylamino)-N-(2-phenylethyl)benzamide
CID 39884786
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[2-(3-hydroxyphenyl)ethyl]urea
CID 95310508
N-(3-chloro-4-fluorophenyl)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide
CID 39354742
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-(3-fluorophenyl)ethyl]urea
CID 94017685

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-(2-phenylethyl)benzamide?
The IUPAC name of 3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-(2-phenylethyl)benzamide (CID 39337107) is 3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-(2-phenylethyl)benzamide.
What is the SMILES notation for 3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-(2-phenylethyl)benzamide?
The canonical SMILES for 3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-(2-phenylethyl)benzamide is O=C(Nc1cccc(C(=O)NCCc2ccccc2)c1)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-(2-phenylethyl)benzamide?
The InChIKey is CLOHEESHTAUDHI-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23N3O4S/c24-19(21-11-9-15-5-2-1-3-6-15)16-7-4-8-17(13-16)22-20(25)23-18-10-12-28(26,27)14-18/h1-8,13,18H,9-12,14H2,(H,21,24)(H2,22,23,25)/t18-/m0/s1.
What are the key properties of 3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-(2-phenylethyl)benzamide?
3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-(2-phenylethyl)benzamide has a molecular weight of 401.49 g/mol, XLogP of 1.97, 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-phenylethyl)benzamide is sourced from PubChem (CID 39337107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).