2-methyl-5-[3-oxo-3-(propan-2-ylamino)propyl]sulfonylbenzoic acid

C14H19NO5S — CID 62625736

IUPAC2-methyl-5-[3-oxo-3-(propan-2-ylamino)propyl]sulfonylbenzoic acid
SMILESCc1ccc(S(=O)(=O)CCC(=O)NC(C)C)cc1C(=O)O
InChIInChI=1S/C14H19NO5S/c1-9(2)15-13(16)6-7-21(19,20)11-5-4-10(3)12(8-11)14(17)18/h4-5,8-9H,6-7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyKDBGDFLDEZNCHD-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.38
Rot. Bonds6

About 2-methyl-5-[3-oxo-3-(propan-2-ylamino)propyl]sulfonylbenzoic acid

2-methyl-5-[3-oxo-3-(propan-2-ylamino)propyl]sulfonylbenzoic acid (PubChem CID 62625736) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-methyl-5-[3-oxo-3-(propan-2-ylamino)propyl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-methyl-5-[3-oxo-3-(propan-2-ylamino)propyl]sulfonylbenzoic acid
PubChem CID62625736
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name2-methyl-5-[3-oxo-3-(propan-2-ylamino)propyl]sulfonylbenzoic acid
SMILESCc1ccc(S(=O)(=O)CCC(=O)NC(C)C)cc1C(=O)O
InChIInChI=1S/C14H19NO5S/c1-9(2)15-13(16)6-7-21(19,20)11-5-4-10(3)12(8-11)14(17)18/h4-5,8-9H,6-7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyKDBGDFLDEZNCHD-UHFFFAOYSA-N
XLogP1.38
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 80694446
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5-hexylsulfonyl-2-methylbenzoic acid
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5-[2-(ethylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid
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5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]sulfamoyl]-2-methylbenzoic acid
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CID 83177838

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[3-oxo-3-(propan-2-ylamino)propyl]sulfonylbenzoic acid?
The IUPAC name of 2-methyl-5-[3-oxo-3-(propan-2-ylamino)propyl]sulfonylbenzoic acid (CID 62625736) is 2-methyl-5-[3-oxo-3-(propan-2-ylamino)propyl]sulfonylbenzoic acid.
What is the SMILES notation for 2-methyl-5-[3-oxo-3-(propan-2-ylamino)propyl]sulfonylbenzoic acid?
The canonical SMILES for 2-methyl-5-[3-oxo-3-(propan-2-ylamino)propyl]sulfonylbenzoic acid is Cc1ccc(S(=O)(=O)CCC(=O)NC(C)C)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[3-oxo-3-(propan-2-ylamino)propyl]sulfonylbenzoic acid?
The InChIKey is KDBGDFLDEZNCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-9(2)15-13(16)6-7-21(19,20)11-5-4-10(3)12(8-11)14(17)18/h4-5,8-9H,6-7H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-methyl-5-[3-oxo-3-(propan-2-ylamino)propyl]sulfonylbenzoic acid?
2-methyl-5-[3-oxo-3-(propan-2-ylamino)propyl]sulfonylbenzoic acid has a molecular weight of 313.38 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[3-oxo-3-(propan-2-ylamino)propyl]sulfonylbenzoic acid is sourced from PubChem (CID 62625736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).