4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzenesulfonamide;hydrochloride

C32H45ClN4O5S — CID 21064280

IUPAC4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzenesulfonamide;hydrochloride
SMILESCCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(S(N)(=O)=O)cc3)cc1)CC2.Cl
InChIInChI=1S/C32H44N4O5S.ClH/c1-2-3-19-36-30(37)29(22-24-7-5-4-6-8-24)34-31(38)32(36)17-20-35(21-18-32)23-25-9-11-26(12-10-25)41-27-13-15-28(16-14-27)42(33,39)40;/h9-16,24,29H,2-8,17-23H2,1H3,(H,34,38)(H2,33,39,40);1H/t29-;/m0./s1
InChIKeyWSIZGFRNKXHRBI-JMAPEOGHSA-N
MW633.26 g/mol
LogP4.98
Rot. Bonds10

About 4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzenesulfonamide;hydrochloride

4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzenesulfonamide;hydrochloride (PubChem CID 21064280) has the molecular formula C32H45ClN4O5S and a molecular weight of 633.26 g/mol. Its IUPAC name is 4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzenesulfonamide;hydrochloride
PubChem CID21064280
Molecular FormulaC32H45ClN4O5S
Molecular Weight633.26 g/mol
Exact Mass632.28
IUPAC Name4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzenesulfonamide;hydrochloride
SMILESCCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(S(N)(=O)=O)cc3)cc1)CC2.Cl
InChIInChI=1S/C32H44N4O5S.ClH/c1-2-3-19-36-30(37)29(22-24-7-5-4-6-8-24)34-31(38)32(36)17-20-35(21-18-32)23-25-9-11-26(12-10-25)41-27-13-15-28(16-14-27)42(33,39)40;/h9-16,24,29H,2-8,17-23H2,1H3,(H,34,38)(H2,33,39,40);1H/t29-;/m0./s1
InChIKeyWSIZGFRNKXHRBI-JMAPEOGHSA-N
XLogP4.98
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.26
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzenesulfonamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzenesulfonamide;hydrochloride?
The IUPAC name of 4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzenesulfonamide;hydrochloride (CID 21064280) is 4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzenesulfonamide;hydrochloride is CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(S(N)(=O)=O)cc3)cc1)CC2.Cl.
What is the InChIKey of 4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzenesulfonamide;hydrochloride?
The InChIKey is WSIZGFRNKXHRBI-JMAPEOGHSA-N. The full InChI is InChI=1S/C32H44N4O5S.ClH/c1-2-3-19-36-30(37)29(22-24-7-5-4-6-8-24)34-31(38)32(36)17-20-35(21-18-32)23-25-9-11-26(12-10-25)41-27-13-15-28(16-14-27)42(33,39)40;/h9-16,24,29H,2-8,17-23H2,1H3,(H,34,38)(H2,33,39,40);1H/t29-;/m0./s1.
What are the key properties of 4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzenesulfonamide;hydrochloride?
4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzenesulfonamide;hydrochloride has a molecular weight of 633.26 g/mol, XLogP of 4.98, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 21064280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).