(3S)-9-[[4-(benzenesulfonyl)phenyl]methyl]-1-butyl-3-(cyclohexylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride

C32H44ClN3O4S — CID 21064328

IUPAC(3S)-9-[[4-(benzenesulfonyl)phenyl]methyl]-1-butyl-3-(cyclohexylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
SMILESCCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(S(=O)(=O)c3ccccc3)cc1)CC2.Cl
InChIInChI=1S/C32H43N3O4S.ClH/c1-2-3-20-35-30(36)29(23-25-10-6-4-7-11-25)33-31(37)32(35)18-21-34(22-19-32)24-26-14-16-28(17-15-26)40(38,39)27-12-8-5-9-13-27;/h5,8-9,12-17,25,29H,2-4,6-7,10-11,18-24H2,1H3,(H,33,37);1H/t29-;/m0./s1
InChIKeyZJKYBBQQMVQQEJ-JMAPEOGHSA-N
MW602.24 g/mol
LogP5.37
Rot. Bonds9

About (3S)-9-[[4-(benzenesulfonyl)phenyl]methyl]-1-butyl-3-(cyclohexylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride

(3S)-9-[[4-(benzenesulfonyl)phenyl]methyl]-1-butyl-3-(cyclohexylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride (PubChem CID 21064328) has the molecular formula C32H44ClN3O4S and a molecular weight of 602.24 g/mol. Its IUPAC name is (3S)-9-[[4-(benzenesulfonyl)phenyl]methyl]-1-butyl-3-(cyclohexylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride.

Molecular Properties

Compound Name(3S)-9-[[4-(benzenesulfonyl)phenyl]methyl]-1-butyl-3-(cyclohexylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
PubChem CID21064328
Molecular FormulaC32H44ClN3O4S
Molecular Weight602.24 g/mol
Exact Mass601.27
IUPAC Name(3S)-9-[[4-(benzenesulfonyl)phenyl]methyl]-1-butyl-3-(cyclohexylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
SMILESCCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(S(=O)(=O)c3ccccc3)cc1)CC2.Cl
InChIInChI=1S/C32H43N3O4S.ClH/c1-2-3-20-35-30(36)29(23-25-10-6-4-7-11-25)33-31(37)32(35)18-21-34(22-19-32)24-26-14-16-28(17-15-26)40(38,39)27-12-8-5-9-13-27;/h5,8-9,12-17,25,29H,2-4,6-7,10-11,18-24H2,1H3,(H,33,37);1H/t29-;/m0./s1
InChIKeyZJKYBBQQMVQQEJ-JMAPEOGHSA-N
XLogP5.37
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.24
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-9-[[4-(benzenesulfonyl)phenyl]methyl]-1-butyl-3-(cyclohexylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
The IUPAC name of (3S)-9-[[4-(benzenesulfonyl)phenyl]methyl]-1-butyl-3-(cyclohexylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride (CID 21064328) is (3S)-9-[[4-(benzenesulfonyl)phenyl]methyl]-1-butyl-3-(cyclohexylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride.
What is the SMILES notation for (3S)-9-[[4-(benzenesulfonyl)phenyl]methyl]-1-butyl-3-(cyclohexylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
The canonical SMILES for (3S)-9-[[4-(benzenesulfonyl)phenyl]methyl]-1-butyl-3-(cyclohexylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride is CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(S(=O)(=O)c3ccccc3)cc1)CC2.Cl.
What is the InChIKey of (3S)-9-[[4-(benzenesulfonyl)phenyl]methyl]-1-butyl-3-(cyclohexylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
The InChIKey is ZJKYBBQQMVQQEJ-JMAPEOGHSA-N. The full InChI is InChI=1S/C32H43N3O4S.ClH/c1-2-3-20-35-30(36)29(23-25-10-6-4-7-11-25)33-31(37)32(35)18-21-34(22-19-32)24-26-14-16-28(17-15-26)40(38,39)27-12-8-5-9-13-27;/h5,8-9,12-17,25,29H,2-4,6-7,10-11,18-24H2,1H3,(H,33,37);1H/t29-;/m0./s1.
What are the key properties of (3S)-9-[[4-(benzenesulfonyl)phenyl]methyl]-1-butyl-3-(cyclohexylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
(3S)-9-[[4-(benzenesulfonyl)phenyl]methyl]-1-butyl-3-(cyclohexylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride has a molecular weight of 602.24 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-9-[[4-(benzenesulfonyl)phenyl]methyl]-1-butyl-3-(cyclohexylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride is sourced from PubChem (CID 21064328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).