4-bromo-2-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid

C11H11BrN2O5S — CID 115382481

IUPAC4-bromo-2-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid
SMILESCC(C(=O)NC(N)=O)S(=O)c1cc(Br)ccc1C(=O)O
InChIInChI=1S/C11H11BrN2O5S/c1-5(9(15)14-11(13)18)20(19)8-4-6(12)2-3-7(8)10(16)17/h2-5H,1H3,(H,16,17)(H3,13,14,15,18)
InChIKeyIHWRRPAJSGDHTP-UHFFFAOYSA-N
MW363.19 g/mol
LogP0.84
Rot. Bonds4

About 4-bromo-2-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid

4-bromo-2-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid (PubChem CID 115382481) has the molecular formula C11H11BrN2O5S and a molecular weight of 363.19 g/mol. Its IUPAC name is 4-bromo-2-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid.

Molecular Properties

Compound Name4-bromo-2-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid
PubChem CID115382481
Molecular FormulaC11H11BrN2O5S
Molecular Weight363.19 g/mol
Exact Mass361.96
IUPAC Name4-bromo-2-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid
SMILESCC(C(=O)NC(N)=O)S(=O)c1cc(Br)ccc1C(=O)O
InChIInChI=1S/C11H11BrN2O5S/c1-5(9(15)14-11(13)18)20(19)8-4-6(12)2-3-7(8)10(16)17/h2-5H,1H3,(H,16,17)(H3,13,14,15,18)
InChIKeyIHWRRPAJSGDHTP-UHFFFAOYSA-N
XLogP0.84
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.19
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 113298511
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CID 81206667
4-bromo-2-(1-cyanopropylsulfinyl)benzoic acid
CID 115382489
2-(3-amino-3-oxopropyl)sulfinyl-4-bromobenzoic acid
CID 115382532
4-bromo-2-(2-methylpentylsulfinyl)benzoic acid
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2-(2-amino-5-bromophenyl)sulfinyl-N-(3-methylbutyl)propanamide
CID 81207002
5-bromo-2-(carbamoylamino)benzoic acid
CID 54593537
2-(2-amino-5-bromophenyl)sulfinyl-N-(2-methoxyethyl)propanamide
CID 81207237
2,4-dibromobenzoic acid
CID 11896
4-bromo-2-(methylamino)benzoic acid
CID 13384102
5-bromo-2-carbamoylbenzenesulfinic acid
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2,4-dibromo-N-carbamoylbenzamide
CID 107941660

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid?
The IUPAC name of 4-bromo-2-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid (CID 115382481) is 4-bromo-2-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid.
What is the SMILES notation for 4-bromo-2-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid?
The canonical SMILES for 4-bromo-2-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid is CC(C(=O)NC(N)=O)S(=O)c1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid?
The InChIKey is IHWRRPAJSGDHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O5S/c1-5(9(15)14-11(13)18)20(19)8-4-6(12)2-3-7(8)10(16)17/h2-5H,1H3,(H,16,17)(H3,13,14,15,18).
What are the key properties of 4-bromo-2-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid?
4-bromo-2-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid has a molecular weight of 363.19 g/mol, XLogP of 0.84, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid is sourced from PubChem (CID 115382481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).