2-cyclopropyl-2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]acetic acid

C16H21FN2O5S — CID 119213131

IUPAC2-cyclopropyl-2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]acetic acid
SMILESCN(CCCC(=O)NC(C(=O)O)C1CC1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H21FN2O5S/c1-19(25(23,24)13-8-6-12(17)7-9-13)10-2-3-14(20)18-15(16(21)22)11-4-5-11/h6-9,11,15H,2-5,10H2,1H3,(H,18,20)(H,21,22)
InChIKeyRYMBKMZCRQTCBH-UHFFFAOYSA-N
MW372.42 g/mol
LogP1.21
Rot. Bonds9

About 2-cyclopropyl-2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]acetic acid

2-cyclopropyl-2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]acetic acid (PubChem CID 119213131) has the molecular formula C16H21FN2O5S and a molecular weight of 372.42 g/mol. Its IUPAC name is 2-cyclopropyl-2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]acetic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]acetic acid
PubChem CID119213131
Molecular FormulaC16H21FN2O5S
Molecular Weight372.42 g/mol
Exact Mass372.12
IUPAC Name2-cyclopropyl-2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]acetic acid
SMILESCN(CCCC(=O)NC(C(=O)O)C1CC1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H21FN2O5S/c1-19(25(23,24)13-8-6-12(17)7-9-13)10-2-3-14(20)18-15(16(21)22)11-4-5-11/h6-9,11,15H,2-5,10H2,1H3,(H,18,20)(H,21,22)
InChIKeyRYMBKMZCRQTCBH-UHFFFAOYSA-N
XLogP1.21
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-fluorophenyl)ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 46806846
(E)-2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]hex-4-enoic acid
CID 120692865
N-(8-azabicyclo[3.2.1]octan-3-yl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 119455910
N-(4-ethylcyclohexyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 112816434
N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 60573605
N-(2-adamantyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 78798978
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[3-(trifluoromethyl)cyclohexyl]butanamide
CID 55517214
4-[benzenesulfonyl(methyl)amino]-N-[(2R)-3-methylbutan-2-yl]butanamide
CID 100570202
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[3-(methylamino)propyl]butanamide
CID 119430306
N-(1-adamantylmethyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 30847044
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[1-(4-methoxyphenyl)propyl]butanamide
CID 55371906
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[1-(2-methoxyphenyl)propyl]butanamide
CID 46447025

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]acetic acid?
The IUPAC name of 2-cyclopropyl-2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]acetic acid (CID 119213131) is 2-cyclopropyl-2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]acetic acid.
What is the SMILES notation for 2-cyclopropyl-2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]acetic acid?
The canonical SMILES for 2-cyclopropyl-2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]acetic acid is CN(CCCC(=O)NC(C(=O)O)C1CC1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-cyclopropyl-2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]acetic acid?
The InChIKey is RYMBKMZCRQTCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O5S/c1-19(25(23,24)13-8-6-12(17)7-9-13)10-2-3-14(20)18-15(16(21)22)11-4-5-11/h6-9,11,15H,2-5,10H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 2-cyclopropyl-2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]acetic acid?
2-cyclopropyl-2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]acetic acid has a molecular weight of 372.42 g/mol, XLogP of 1.21, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]acetic acid is sourced from PubChem (CID 119213131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).