4-bromo-2-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfinylbenzoic acid

C13H16BrNO5S — CID 115382582

IUPAC4-bromo-2-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfinylbenzoic acid
SMILESCOCC(C)NC(=O)CS(=O)c1cc(Br)ccc1C(=O)O
InChIInChI=1S/C13H16BrNO5S/c1-8(6-20-2)15-12(16)7-21(19)11-5-9(14)3-4-10(11)13(17)18/h3-5,8H,6-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeySVDPFPSPWKLGMT-UHFFFAOYSA-N
MW378.24 g/mol
LogP1.41
Rot. Bonds7

About 4-bromo-2-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfinylbenzoic acid

4-bromo-2-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfinylbenzoic acid (PubChem CID 115382582) has the molecular formula C13H16BrNO5S and a molecular weight of 378.24 g/mol. Its IUPAC name is 4-bromo-2-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfinylbenzoic acid.

Molecular Properties

Compound Name4-bromo-2-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfinylbenzoic acid
PubChem CID115382582
Molecular FormulaC13H16BrNO5S
Molecular Weight378.24 g/mol
Exact Mass376.99
IUPAC Name4-bromo-2-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfinylbenzoic acid
SMILESCOCC(C)NC(=O)CS(=O)c1cc(Br)ccc1C(=O)O
InChIInChI=1S/C13H16BrNO5S/c1-8(6-20-2)15-12(16)7-21(19)11-5-9(14)3-4-10(11)13(17)18/h3-5,8H,6-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeySVDPFPSPWKLGMT-UHFFFAOYSA-N
XLogP1.41
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.24
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2-[2-(butylamino)-2-oxoethyl]sulfinylbenzoic acid
CID 115382471
2-[(6-bromonaphthalen-2-yl)amino]-N-(1-methoxypropan-2-yl)acetamide
CID 80973341
4-bromo-2-(2-methylpentylsulfinyl)benzoic acid
CID 115382490
2-(2,4-dibromophenoxy)-N-(1-methoxypropan-2-yl)acetamide
CID 18161002
2-(5-bromo-2-fluoroanilino)-N-(1-methoxypropan-2-yl)acetamide
CID 54957373
2-(4-bromo-2-fluoroanilino)-N-(1-methoxypropan-2-yl)acetamide
CID 51252744
2-[(3-amino-2-pyridinyl)sulfinyl]-N-(1-methoxypropan-2-yl)acetamide
CID 54957221
2-(4-amino-3-fluorophenyl)sulfinyl-N-(1-methoxypropan-2-yl)acetamide
CID 81190581
2-(4-bromophenoxy)-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 7028135
4-bromo-2-[(3,5-dimethylphenyl)methylsulfinyl]benzoic acid
CID 115382442
4-bromo-2-(2-methylsulfonylethylsulfinyl)benzoic acid
CID 115382548
2-(5-bromo-2,3-dioxoindol-1-yl)-N-(1-methoxypropan-2-yl)acetamide
CID 61487892

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfinylbenzoic acid?
The IUPAC name of 4-bromo-2-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfinylbenzoic acid (CID 115382582) is 4-bromo-2-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfinylbenzoic acid.
What is the SMILES notation for 4-bromo-2-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfinylbenzoic acid?
The canonical SMILES for 4-bromo-2-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfinylbenzoic acid is COCC(C)NC(=O)CS(=O)c1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfinylbenzoic acid?
The InChIKey is SVDPFPSPWKLGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO5S/c1-8(6-20-2)15-12(16)7-21(19)11-5-9(14)3-4-10(11)13(17)18/h3-5,8H,6-7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-bromo-2-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfinylbenzoic acid?
4-bromo-2-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfinylbenzoic acid has a molecular weight of 378.24 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfinylbenzoic acid is sourced from PubChem (CID 115382582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).