cis-(1R,2S)-2-(3-bromophenyl)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]cyclopropane-1-carboxamide

C16H19BrN2O4S — CID 98787009

IUPACcis-(1R,2S)-2-(3-bromophenyl)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]cyclopropane-1-carboxamide
SMILESO=C(CNC(=O)[C@@H]1C[C@@H]1c1cccc(Br)c1)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H19BrN2O4S/c17-11-3-1-2-10(6-11)13-7-14(13)16(21)18-8-15(20)19-12-4-5-24(22,23)9-12/h1-3,6,12-14H,4-5,7-9H2,(H,18,21)(H,19,20)/t12-,13+,14+/m0/s1
InChIKeyGOBQSPYYRMBFKO-BFHYXJOUSA-N
MW415.31 g/mol
LogP0.97
Rot. Bonds5

About cis-(1R,2S)-2-(3-bromophenyl)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]cyclopropane-1-carboxamide

cis-(1R,2S)-2-(3-bromophenyl)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]cyclopropane-1-carboxamide (PubChem CID 98787009) has the molecular formula C16H19BrN2O4S and a molecular weight of 415.31 g/mol. Its IUPAC name is cis-(1R,2S)-2-(3-bromophenyl)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-2-(3-bromophenyl)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]cyclopropane-1-carboxamide
PubChem CID98787009
Molecular FormulaC16H19BrN2O4S
Molecular Weight415.31 g/mol
Exact Mass414.02
IUPAC Namecis-(1R,2S)-2-(3-bromophenyl)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]cyclopropane-1-carboxamide
SMILESO=C(CNC(=O)[C@@H]1C[C@@H]1c1cccc(Br)c1)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H19BrN2O4S/c17-11-3-1-2-10(6-11)13-7-14(13)16(21)18-8-15(20)19-12-4-5-24(22,23)9-12/h1-3,6,12-14H,4-5,7-9H2,(H,18,21)(H,19,20)/t12-,13+,14+/m0/s1
InChIKeyGOBQSPYYRMBFKO-BFHYXJOUSA-N
XLogP0.97
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.31
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]benzamide
CID 51240327
N-(3-bromophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]acetamide
CID 51720350
3-(3-bromoanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 109026399
N-[2-(cyclohexylamino)-2-oxoethyl]-2-phenylcyclopropane-1-carboxamide
CID 110625222
2-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 97077026
2-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 71911996
N-(3-aminopropyl)-2-(3-bromophenyl)cyclopropane-1-carboxamide;hydrochloride
CID 119408418
methyl 3-[[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]amino]propanoate
CID 95284135
N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-2-(3-methylphenyl)acetamide
CID 110673351
N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-3,5-dimethylbenzamide
CID 46559066
3-[[2-(3-bromophenyl)cyclopropanecarbonyl]amino]butanoic acid
CID 119220666
N-(1,1-dioxothiolan-3-yl)-2-[(3-methylphenyl)methylamino]acetamide
CID 108996740

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-(3-bromophenyl)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-2-(3-bromophenyl)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]cyclopropane-1-carboxamide (CID 98787009) is cis-(1R,2S)-2-(3-bromophenyl)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-2-(3-bromophenyl)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-2-(3-bromophenyl)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]cyclopropane-1-carboxamide is O=C(CNC(=O)[C@@H]1C[C@@H]1c1cccc(Br)c1)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of cis-(1R,2S)-2-(3-bromophenyl)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]cyclopropane-1-carboxamide?
The InChIKey is GOBQSPYYRMBFKO-BFHYXJOUSA-N. The full InChI is InChI=1S/C16H19BrN2O4S/c17-11-3-1-2-10(6-11)13-7-14(13)16(21)18-8-15(20)19-12-4-5-24(22,23)9-12/h1-3,6,12-14H,4-5,7-9H2,(H,18,21)(H,19,20)/t12-,13+,14+/m0/s1.
What are the key properties of cis-(1R,2S)-2-(3-bromophenyl)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]cyclopropane-1-carboxamide?
cis-(1R,2S)-2-(3-bromophenyl)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]cyclopropane-1-carboxamide has a molecular weight of 415.31 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-(3-bromophenyl)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 98787009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).