2-[(1S,4S,5S)-4-[[(3-fluorophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid

C19H26FNO4S — CID 38029578

IUPAC2-[(1S,4S,5S)-4-[[(3-fluorophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid
SMILESCC1=C[C@@H](CNS(=O)(=O)c2cccc(F)c2)[C@H](C(C)C)C[C@H]1CC(=O)O
InChIInChI=1S/C19H26FNO4S/c1-12(2)18-8-14(9-19(22)23)13(3)7-15(18)11-21-26(24,25)17-6-4-5-16(20)10-17/h4-7,10,12,14-15,18,21H,8-9,11H2,1-3H3,(H,22,23)/t14-,15-,18-/m0/s1
InChIKeyNPMVUALGCXVVIK-MPGHIAIKSA-N
MW383.49 g/mol
LogP3.43
Rot. Bonds7

About 2-[(1S,4S,5S)-4-[[(3-fluorophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid

2-[(1S,4S,5S)-4-[[(3-fluorophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid (PubChem CID 38029578) has the molecular formula C19H26FNO4S and a molecular weight of 383.49 g/mol. Its IUPAC name is 2-[(1S,4S,5S)-4-[[(3-fluorophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,4S,5S)-4-[[(3-fluorophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid
PubChem CID38029578
Molecular FormulaC19H26FNO4S
Molecular Weight383.49 g/mol
Exact Mass383.16
IUPAC Name2-[(1S,4S,5S)-4-[[(3-fluorophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid
SMILESCC1=C[C@@H](CNS(=O)(=O)c2cccc(F)c2)[C@H](C(C)C)C[C@H]1CC(=O)O
InChIInChI=1S/C19H26FNO4S/c1-12(2)18-8-14(9-19(22)23)13(3)7-15(18)11-21-26(24,25)17-6-4-5-16(20)10-17/h4-7,10,12,14-15,18,21H,8-9,11H2,1-3H3,(H,22,23)/t14-,15-,18-/m0/s1
InChIKeyNPMVUALGCXVVIK-MPGHIAIKSA-N
XLogP3.43
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(1S,4S,5S)-4-[[(3-fluorophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Hexanoic acid, 6-[[(4-methylphenyl)sulfonyl]amino]-
CID 95822
3-(4-Fluoro-phenyl)-3-(toluene-4-sulfonylamino)-propionic acid
CID 3121000
4-(((Phenylsulfonyl)amino)methyl)cyclohexanecarboxylic acid
CID 705737
((4-(Tert-butyl)phenyl)sulfonyl)phenylalanine
CID 2930429
Octanoic acid, 8-[(phenylsulfonyl)amino]-
CID 10171761
9-(Benzenesulphonamido)nonanoic Acid
CID 15052910
N-(4-Fluorobenzene-1-sulfonyl)phenylalanine
CID 2774749
3-[4-(ethylsulfamoyl)phenyl]propanoic Acid
CID 2223404
trans-4-({[(4-Methylphenyl)sulfonyl]amino}methyl)cyclohexanecarboxylic acid
CID 1388301
3-{4-[(2-Phenylethyl)sulfamoyl]phenyl}propanoic acid
CID 970863
4-[4-[5,5,6,6,6-pentafluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]phenyl]butanoic Acid
CID 10414013
11-[(Phenylsulfonyl)amino]undecanoic acid
CID 13192131

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S,5S)-4-[[(3-fluorophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid?
The IUPAC name of 2-[(1S,4S,5S)-4-[[(3-fluorophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid (CID 38029578) is 2-[(1S,4S,5S)-4-[[(3-fluorophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S,4S,5S)-4-[[(3-fluorophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid?
The canonical SMILES for 2-[(1S,4S,5S)-4-[[(3-fluorophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid is CC1=C[C@@H](CNS(=O)(=O)c2cccc(F)c2)[C@H](C(C)C)C[C@H]1CC(=O)O.
What is the InChIKey of 2-[(1S,4S,5S)-4-[[(3-fluorophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid?
The InChIKey is NPMVUALGCXVVIK-MPGHIAIKSA-N. The full InChI is InChI=1S/C19H26FNO4S/c1-12(2)18-8-14(9-19(22)23)13(3)7-15(18)11-21-26(24,25)17-6-4-5-16(20)10-17/h4-7,10,12,14-15,18,21H,8-9,11H2,1-3H3,(H,22,23)/t14-,15-,18-/m0/s1.
What are the key properties of 2-[(1S,4S,5S)-4-[[(3-fluorophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid?
2-[(1S,4S,5S)-4-[[(3-fluorophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid has a molecular weight of 383.49 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S,5S)-4-[[(3-fluorophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid is sourced from PubChem (CID 38029578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).