2-[4-[3-(cyclopropylmethylsulfamoyl)benzoyl]thiomorpholin-3-yl]acetic acid

C17H22N2O5S2 — CID 119210899

IUPAC2-[4-[3-(cyclopropylmethylsulfamoyl)benzoyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)c1cccc(S(=O)(=O)NCC2CC2)c1
InChIInChI=1S/C17H22N2O5S2/c20-16(21)9-14-11-25-7-6-19(14)17(22)13-2-1-3-15(8-13)26(23,24)18-10-12-4-5-12/h1-3,8,12,14,18H,4-7,9-11H2,(H,20,21)
InChIKeyFLXIWSVUEOXIOO-UHFFFAOYSA-N
MW398.51 g/mol
LogP1.41
Rot. Bonds7

About 2-[4-[3-(cyclopropylmethylsulfamoyl)benzoyl]thiomorpholin-3-yl]acetic acid

2-[4-[3-(cyclopropylmethylsulfamoyl)benzoyl]thiomorpholin-3-yl]acetic acid (PubChem CID 119210899) has the molecular formula C17H22N2O5S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-[4-[3-(cyclopropylmethylsulfamoyl)benzoyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(cyclopropylmethylsulfamoyl)benzoyl]thiomorpholin-3-yl]acetic acid
PubChem CID119210899
Molecular FormulaC17H22N2O5S2
Molecular Weight398.51 g/mol
Exact Mass398.10
IUPAC Name2-[4-[3-(cyclopropylmethylsulfamoyl)benzoyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)c1cccc(S(=O)(=O)NCC2CC2)c1
InChIInChI=1S/C17H22N2O5S2/c20-16(21)9-14-11-25-7-6-19(14)17(22)13-2-1-3-15(8-13)26(23,24)18-10-12-4-5-12/h1-3,8,12,14,18H,4-7,9-11H2,(H,20,21)
InChIKeyFLXIWSVUEOXIOO-UHFFFAOYSA-N
XLogP1.41
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[3-(cyclopropylmethylsulfamoyl)benzoyl]thiomorpholin-3-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

3-(4-aminopiperidine-1-carbonyl)-N-(cyclopropylmethyl)benzenesulfonamide
CID 119376148
2-[4-[3-(sulfamoylmethyl)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119210932
N-(cyclopropylmethyl)-3-[4-(methylamino)piperidine-1-carbonyl]benzenesulfonamide
CID 119563230
1-[3-(cyclopropylmethylsulfamoyl)benzoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251819
3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(cyclopropylmethyl)benzenesulfonamide
CID 119486514
N-(cyclopropylmethyl)-3-(3-methyl-4-oxopiperidine-1-carbonyl)benzenesulfonamide
CID 126817604
1-[3-(cyclopropylmethylsulfamoyl)benzoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119259392
N-(cyclopropylmethyl)-3-(2-thiophen-3-ylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 55722221
2-[4-(3,4-dichlorobenzoyl)thiomorpholin-3-yl]acetic acid
CID 66445224
N-(cyclopropylmethyl)-3-(3-ethylpiperidine-1-carbonyl)benzenesulfonamide
CID 55655065
2-[4-[3-(3-methylbut-2-enoxy)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119210824
2-[4-[3-(oxolane-2-carbonylamino)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119210361

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(cyclopropylmethylsulfamoyl)benzoyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[3-(cyclopropylmethylsulfamoyl)benzoyl]thiomorpholin-3-yl]acetic acid (CID 119210899) is 2-[4-[3-(cyclopropylmethylsulfamoyl)benzoyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(cyclopropylmethylsulfamoyl)benzoyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(cyclopropylmethylsulfamoyl)benzoyl]thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1C(=O)c1cccc(S(=O)(=O)NCC2CC2)c1.
What is the InChIKey of 2-[4-[3-(cyclopropylmethylsulfamoyl)benzoyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is FLXIWSVUEOXIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5S2/c20-16(21)9-14-11-25-7-6-19(14)17(22)13-2-1-3-15(8-13)26(23,24)18-10-12-4-5-12/h1-3,8,12,14,18H,4-7,9-11H2,(H,20,21).
What are the key properties of 2-[4-[3-(cyclopropylmethylsulfamoyl)benzoyl]thiomorpholin-3-yl]acetic acid?
2-[4-[3-(cyclopropylmethylsulfamoyl)benzoyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 398.51 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(cyclopropylmethylsulfamoyl)benzoyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 119210899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).