2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide

C32H38F3N5O4S — CID 18004801

IUPAC2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(CNCC(F)(F)F)c1
InChIInChI=1S/C32H38F3N5O4S/c1-4-5-12-28-37-31(15-8-9-16-31)30(41)40(28)19-23-13-14-25(24(17-23)18-36-20-32(33,34)35)26-10-6-7-11-27(26)45(42,43)39-29-21(2)22(3)38-44-29/h6-7,10-11,13-14,17,36,39H,4-5,8-9,12,15-16,18-20H2,1-3H3
InChIKeyKKHKKNANBGSMCC-UHFFFAOYSA-N
MW645.75 g/mol
LogP6.65
Rot. Bonds12

About 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide

2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide (PubChem CID 18004801) has the molecular formula C32H38F3N5O4S and a molecular weight of 645.75 g/mol. Its IUPAC name is 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
PubChem CID18004801
Molecular FormulaC32H38F3N5O4S
Molecular Weight645.75 g/mol
Exact Mass645.26
IUPAC Name2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(CNCC(F)(F)F)c1
InChIInChI=1S/C32H38F3N5O4S/c1-4-5-12-28-37-31(15-8-9-16-31)30(41)40(28)19-23-13-14-25(24(17-23)18-36-20-32(33,34)35)26-10-6-7-11-27(26)45(42,43)39-29-21(2)22(3)38-44-29/h6-7,10-11,13-14,17,36,39H,4-5,8-9,12,15-16,18-20H2,1-3H3
InChIKeyKKHKKNANBGSMCC-UHFFFAOYSA-N
XLogP6.65
TPSA116.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.75
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?
The IUPAC name of 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide (CID 18004801) is 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?
The canonical SMILES for 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide is CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(CNCC(F)(F)F)c1.
What is the InChIKey of 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?
The InChIKey is KKHKKNANBGSMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F3N5O4S/c1-4-5-12-28-37-31(15-8-9-16-31)30(41)40(28)19-23-13-14-25(24(17-23)18-36-20-32(33,34)35)26-10-6-7-11-27(26)45(42,43)39-29-21(2)22(3)38-44-29/h6-7,10-11,13-14,17,36,39H,4-5,8-9,12,15-16,18-20H2,1-3H3.
What are the key properties of 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?
2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide has a molecular weight of 645.75 g/mol, XLogP of 6.65, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 18004801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).