2-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylbenzoic acid

C17H17NO3S — CID 17494567

IUPAC2-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylbenzoic acid
SMILESCc1ccccc1NC(=O)C(C)Sc1ccccc1C(=O)O
InChIInChI=1S/C17H17NO3S/c1-11-7-3-5-9-14(11)18-16(19)12(2)22-15-10-6-4-8-13(15)17(20)21/h3-10,12H,1-2H3,(H,18,19)(H,20,21)
InChIKeyQIJNAFFFOOGYRF-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.81
Rot. Bonds5

About 2-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylbenzoic acid

2-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylbenzoic acid (PubChem CID 17494567) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is 2-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylbenzoic acid
PubChem CID17494567
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name2-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylbenzoic acid
SMILESCc1ccccc1NC(=O)C(C)Sc1ccccc1C(=O)O
InChIInChI=1S/C17H17NO3S/c1-11-7-3-5-9-14(11)18-16(19)12(2)22-15-10-6-4-8-13(15)17(20)21/h3-10,12H,1-2H3,(H,18,19)(H,20,21)
InChIKeyQIJNAFFFOOGYRF-UHFFFAOYSA-N
XLogP3.81
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785215
2-(2-phenylsulfanylpropanoylamino)benzoic acid
CID 23990337
2-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylbenzoic acid
CID 25489399
2-[1-(ethylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid
CID 43089209
2-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid
CID 45282102
2-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid
CID 45282097
4-[[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 22785845
2-[2-[(2-methylphenyl)carbamoyl]phenyl]benzoic acid
CID 777419
N-(2-methylphenyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 22776696
N-(2-methylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
CID 53292076
2-(1,4-dioxonaphthalen-2-yl)sulfanyl-N-(2-methylphenyl)propanamide
CID 5279650
2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-N-(2-methylphenyl)propanamide
CID 3588018

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylbenzoic acid?
The IUPAC name of 2-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylbenzoic acid (CID 17494567) is 2-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylbenzoic acid?
The canonical SMILES for 2-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylbenzoic acid is Cc1ccccc1NC(=O)C(C)Sc1ccccc1C(=O)O.
What is the InChIKey of 2-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylbenzoic acid?
The InChIKey is QIJNAFFFOOGYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-11-7-3-5-9-14(11)18-16(19)12(2)22-15-10-6-4-8-13(15)17(20)21/h3-10,12H,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylbenzoic acid?
2-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylbenzoic acid has a molecular weight of 315.39 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylbenzoic acid is sourced from PubChem (CID 17494567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).