N-(3-bromophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]acetamide

C13H16BrN3O4S — CID 51720350

IUPACN-(3-bromophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]acetamide
SMILESO=C(CNC(=O)N[C@H]1CCS(=O)(=O)C1)Nc1cccc(Br)c1
InChIInChI=1S/C13H16BrN3O4S/c14-9-2-1-3-10(6-9)16-12(18)7-15-13(19)17-11-4-5-22(20,21)8-11/h1-3,6,11H,4-5,7-8H2,(H,16,18)(H2,15,17,19)/t11-/m0/s1
InChIKeyZZDSCFAZGGLOTK-NSHDSACASA-N
MW390.26 g/mol
LogP0.87
Rot. Bonds4

About N-(3-bromophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]acetamide

N-(3-bromophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]acetamide (PubChem CID 51720350) has the molecular formula C13H16BrN3O4S and a molecular weight of 390.26 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]acetamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]acetamide
PubChem CID51720350
Molecular FormulaC13H16BrN3O4S
Molecular Weight390.26 g/mol
Exact Mass389.00
IUPAC NameN-(3-bromophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]acetamide
SMILESO=C(CNC(=O)N[C@H]1CCS(=O)(=O)C1)Nc1cccc(Br)c1
InChIInChI=1S/C13H16BrN3O4S/c14-9-2-1-3-10(6-9)16-12(18)7-15-13(19)17-11-4-5-22(20,21)8-11/h1-3,6,11H,4-5,7-8H2,(H,16,18)(H2,15,17,19)/t11-/m0/s1
InChIKeyZZDSCFAZGGLOTK-NSHDSACASA-N
XLogP0.87
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.26
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-acetylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]acetamide
CID 51718598
2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-pyridin-3-ylacetamide
CID 51716988
3-bromo-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]benzamide
CID 51240327
3-(3-bromoanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 109026399
3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 39310298
N-(3-bromophenyl)-2-(1,1-dioxothian-4-yl)acetamide
CID 110862888
cis-(1R,2S)-2-(3-bromophenyl)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]cyclopropane-1-carboxamide
CID 98787009
1-(4-bromophenyl)-3-(1,1-dioxothiolan-3-yl)urea
CID 47191942
N-(3-bromophenyl)-2-[(1,1-dioxothiolan-2-yl)methylamino]acetamide
CID 81038558
N'-(4-bromo-3-methylphenyl)-N-(1,1-dioxothiolan-3-yl)propanediamide
CID 108949141
N-cyclopentyl-3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide
CID 39335172
3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-(2-phenylethyl)benzamide
CID 39337107

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]acetamide?
The IUPAC name of N-(3-bromophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]acetamide (CID 51720350) is N-(3-bromophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]acetamide.
What is the SMILES notation for N-(3-bromophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]acetamide?
The canonical SMILES for N-(3-bromophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]acetamide is O=C(CNC(=O)N[C@H]1CCS(=O)(=O)C1)Nc1cccc(Br)c1.
What is the InChIKey of N-(3-bromophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]acetamide?
The InChIKey is ZZDSCFAZGGLOTK-NSHDSACASA-N. The full InChI is InChI=1S/C13H16BrN3O4S/c14-9-2-1-3-10(6-9)16-12(18)7-15-13(19)17-11-4-5-22(20,21)8-11/h1-3,6,11H,4-5,7-8H2,(H,16,18)(H2,15,17,19)/t11-/m0/s1.
What are the key properties of N-(3-bromophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]acetamide?
N-(3-bromophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]acetamide has a molecular weight of 390.26 g/mol, XLogP of 0.87, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]acetamide is sourced from PubChem (CID 51720350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).