2-[cyclopropylmethyl-[(4-fluoro-2-methylphenyl)methylsulfonyl]amino]acetic acid

C14H18FNO4S — CID 167969467

IUPAC2-[cyclopropylmethyl-[(4-fluoro-2-methylphenyl)methylsulfonyl]amino]acetic acid
SMILESCc1cc(F)ccc1CS(=O)(=O)N(CC(=O)O)CC1CC1
InChIInChI=1S/C14H18FNO4S/c1-10-6-13(15)5-4-12(10)9-21(19,20)16(8-14(17)18)7-11-2-3-11/h4-6,11H,2-3,7-9H2,1H3,(H,17,18)
InChIKeyFBSNHLUOXJREKO-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.76
Rot. Bonds7

About 2-[cyclopropylmethyl-[(4-fluoro-2-methylphenyl)methylsulfonyl]amino]acetic acid

2-[cyclopropylmethyl-[(4-fluoro-2-methylphenyl)methylsulfonyl]amino]acetic acid (PubChem CID 167969467) has the molecular formula C14H18FNO4S and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-[(4-fluoro-2-methylphenyl)methylsulfonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropylmethyl-[(4-fluoro-2-methylphenyl)methylsulfonyl]amino]acetic acid
PubChem CID167969467
Molecular FormulaC14H18FNO4S
Molecular Weight315.37 g/mol
Exact Mass315.09
IUPAC Name2-[cyclopropylmethyl-[(4-fluoro-2-methylphenyl)methylsulfonyl]amino]acetic acid
SMILESCc1cc(F)ccc1CS(=O)(=O)N(CC(=O)O)CC1CC1
InChIInChI=1S/C14H18FNO4S/c1-10-6-13(15)5-4-12(10)9-21(19,20)16(8-14(17)18)7-11-2-3-11/h4-6,11H,2-3,7-9H2,1H3,(H,17,18)
InChIKeyFBSNHLUOXJREKO-UHFFFAOYSA-N
XLogP1.76
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-[(4-fluoro-2-methylphenyl)methylsulfonyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropylmethyl-[(4-fluoro-2-methylphenyl)methylsulfonyl]amino]acetic acid (CID 167969467) is 2-[cyclopropylmethyl-[(4-fluoro-2-methylphenyl)methylsulfonyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropylmethyl-[(4-fluoro-2-methylphenyl)methylsulfonyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropylmethyl-[(4-fluoro-2-methylphenyl)methylsulfonyl]amino]acetic acid is Cc1cc(F)ccc1CS(=O)(=O)N(CC(=O)O)CC1CC1.
What is the InChIKey of 2-[cyclopropylmethyl-[(4-fluoro-2-methylphenyl)methylsulfonyl]amino]acetic acid?
The InChIKey is FBSNHLUOXJREKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO4S/c1-10-6-13(15)5-4-12(10)9-21(19,20)16(8-14(17)18)7-11-2-3-11/h4-6,11H,2-3,7-9H2,1H3,(H,17,18).
What are the key properties of 2-[cyclopropylmethyl-[(4-fluoro-2-methylphenyl)methylsulfonyl]amino]acetic acid?
2-[cyclopropylmethyl-[(4-fluoro-2-methylphenyl)methylsulfonyl]amino]acetic acid has a molecular weight of 315.37 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl-[(4-fluoro-2-methylphenyl)methylsulfonyl]amino]acetic acid is sourced from PubChem (CID 167969467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).