2-chloro-5-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfonylbenzoic acid

C15H20ClNO5S — CID 75466679

IUPAC2-chloro-5-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfonylbenzoic acid
SMILESCCC(CC)NC(=O)C(C)S(=O)(=O)c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C15H20ClNO5S/c1-4-10(5-2)17-14(18)9(3)23(21,22)11-6-7-13(16)12(8-11)15(19)20/h6-10H,4-5H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyCQANWCDBPRISQY-UHFFFAOYSA-N
MW361.85 g/mol
LogP2.51
Rot. Bonds7

About 2-chloro-5-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfonylbenzoic acid

2-chloro-5-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfonylbenzoic acid (PubChem CID 75466679) has the molecular formula C15H20ClNO5S and a molecular weight of 361.85 g/mol. Its IUPAC name is 2-chloro-5-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-chloro-5-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfonylbenzoic acid
PubChem CID75466679
Molecular FormulaC15H20ClNO5S
Molecular Weight361.85 g/mol
Exact Mass361.08
IUPAC Name2-chloro-5-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfonylbenzoic acid
SMILESCCC(CC)NC(=O)C(C)S(=O)(=O)c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C15H20ClNO5S/c1-4-10(5-2)17-14(18)9(3)23(21,22)11-6-7-13(16)12(8-11)15(19)20/h6-10H,4-5H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyCQANWCDBPRISQY-UHFFFAOYSA-N
XLogP2.51
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfonylbenzoic acid?
The IUPAC name of 2-chloro-5-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfonylbenzoic acid (CID 75466679) is 2-chloro-5-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfonylbenzoic acid.
What is the SMILES notation for 2-chloro-5-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfonylbenzoic acid?
The canonical SMILES for 2-chloro-5-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfonylbenzoic acid is CCC(CC)NC(=O)C(C)S(=O)(=O)c1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfonylbenzoic acid?
The InChIKey is CQANWCDBPRISQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO5S/c1-4-10(5-2)17-14(18)9(3)23(21,22)11-6-7-13(16)12(8-11)15(19)20/h6-10H,4-5H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-chloro-5-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfonylbenzoic acid?
2-chloro-5-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfonylbenzoic acid has a molecular weight of 361.85 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfonylbenzoic acid is sourced from PubChem (CID 75466679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).