7-[(3R)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid

C25H31F3N4O6S3 — CID 170329410

IUPAC7-[(3R)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid
SMILESNS(=O)(=O)c1ccc(N[C@H](CCN2CCC3(CC2)CN(C(=O)O)C3)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C25H31F3N4O6S3/c26-25(27,28)40(35,36)22-14-20(41(29,37)38)6-7-21(22)30-18(15-39-19-4-2-1-3-5-19)8-11-31-12-9-24(10-13-31)16-32(17-24)23(33)34/h1-7,14,18,30H,8-13,15-17H2,(H,33,34)(H2,29,37,38)/t18-/m1/s1
InChIKeyBFOZOWOBDJUBNG-GOSISDBHSA-N
MW636.74 g/mol
LogP3.67
Rot. Bonds10

About 7-[(3R)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid

7-[(3R)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid (PubChem CID 170329410) has the molecular formula C25H31F3N4O6S3 and a molecular weight of 636.74 g/mol. Its IUPAC name is 7-[(3R)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid.

Molecular Properties

Compound Name7-[(3R)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid
PubChem CID170329410
Molecular FormulaC25H31F3N4O6S3
Molecular Weight636.74 g/mol
Exact Mass636.14
IUPAC Name7-[(3R)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid
SMILESNS(=O)(=O)c1ccc(N[C@H](CCN2CCC3(CC2)CN(C(=O)O)C3)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C25H31F3N4O6S3/c26-25(27,28)40(35,36)22-14-20(41(29,37)38)6-7-21(22)30-18(15-39-19-4-2-1-3-5-19)8-11-31-12-9-24(10-13-31)16-32(17-24)23(33)34/h1-7,14,18,30H,8-13,15-17H2,(H,33,34)(H2,29,37,38)/t18-/m1/s1
InChIKeyBFOZOWOBDJUBNG-GOSISDBHSA-N
XLogP3.67
TPSA150.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.74
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 7-[(3R)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[(3R)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid?
The IUPAC name of 7-[(3R)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid (CID 170329410) is 7-[(3R)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid.
What is the SMILES notation for 7-[(3R)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid?
The canonical SMILES for 7-[(3R)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid is NS(=O)(=O)c1ccc(N[C@H](CCN2CCC3(CC2)CN(C(=O)O)C3)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of 7-[(3R)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid?
The InChIKey is BFOZOWOBDJUBNG-GOSISDBHSA-N. The full InChI is InChI=1S/C25H31F3N4O6S3/c26-25(27,28)40(35,36)22-14-20(41(29,37)38)6-7-21(22)30-18(15-39-19-4-2-1-3-5-19)8-11-31-12-9-24(10-13-31)16-32(17-24)23(33)34/h1-7,14,18,30H,8-13,15-17H2,(H,33,34)(H2,29,37,38)/t18-/m1/s1.
What are the key properties of 7-[(3R)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid?
7-[(3R)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid has a molecular weight of 636.74 g/mol, XLogP of 3.67, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid is sourced from PubChem (CID 170329410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).