N-[4-[4-[[4-[(5S)-5-(cyclohexylmethyl)-3,6-dioxo-1-propan-2-ylpiperazin-2-yl]piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide;hydrochloride

C33H47ClN4O5S — CID 67037667

IUPACN-[4-[4-[[4-[(5S)-5-(cyclohexylmethyl)-3,6-dioxo-1-propan-2-ylpiperazin-2-yl]piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide;hydrochloride
SMILESCC(C)N1C(=O)[C@H](CC2CCCCC2)NC(=O)C1C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1.Cl
InChIInChI=1S/C33H46N4O5S.ClH/c1-23(2)37-31(32(38)34-30(33(37)39)21-24-7-5-4-6-8-24)26-17-19-36(20-18-26)22-25-9-13-28(14-10-25)42-29-15-11-27(12-16-29)35-43(3,40)41;/h9-16,23-24,26,30-31,35H,4-8,17-22H2,1-3H3,(H,34,38);1H/t30-,31?;/m0./s1
InChIKeyDMBZXODGCPLATP-UEMAAXKQSA-N
MW647.28 g/mol
LogP5.56
Rot. Bonds10

About N-[4-[4-[[4-[(5S)-5-(cyclohexylmethyl)-3,6-dioxo-1-propan-2-ylpiperazin-2-yl]piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide;hydrochloride

N-[4-[4-[[4-[(5S)-5-(cyclohexylmethyl)-3,6-dioxo-1-propan-2-ylpiperazin-2-yl]piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide;hydrochloride (PubChem CID 67037667) has the molecular formula C33H47ClN4O5S and a molecular weight of 647.28 g/mol. Its IUPAC name is N-[4-[4-[[4-[(5S)-5-(cyclohexylmethyl)-3,6-dioxo-1-propan-2-ylpiperazin-2-yl]piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[4-[[4-[(5S)-5-(cyclohexylmethyl)-3,6-dioxo-1-propan-2-ylpiperazin-2-yl]piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide;hydrochloride
PubChem CID67037667
Molecular FormulaC33H47ClN4O5S
Molecular Weight647.28 g/mol
Exact Mass646.30
IUPAC NameN-[4-[4-[[4-[(5S)-5-(cyclohexylmethyl)-3,6-dioxo-1-propan-2-ylpiperazin-2-yl]piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide;hydrochloride
SMILESCC(C)N1C(=O)[C@H](CC2CCCCC2)NC(=O)C1C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1.Cl
InChIInChI=1S/C33H46N4O5S.ClH/c1-23(2)37-31(32(38)34-30(33(37)39)21-24-7-5-4-6-8-24)26-17-19-36(20-18-26)22-25-9-13-28(14-10-25)42-29-15-11-27(12-16-29)35-43(3,40)41;/h9-16,23-24,26,30-31,35H,4-8,17-22H2,1-3H3,(H,34,38);1H/t30-,31?;/m0./s1
InChIKeyDMBZXODGCPLATP-UEMAAXKQSA-N
XLogP5.56
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.28
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-[4-[[4-[(5S)-5-(cyclohexylmethyl)-3,6-dioxo-1-propan-2-ylpiperazin-2-yl]piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[4-[(5S)-5-(cyclohexylmethyl)-3,6-dioxo-1-propan-2-ylpiperazin-2-yl]piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide;hydrochloride?
The IUPAC name of N-[4-[4-[[4-[(5S)-5-(cyclohexylmethyl)-3,6-dioxo-1-propan-2-ylpiperazin-2-yl]piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide;hydrochloride (CID 67037667) is N-[4-[4-[[4-[(5S)-5-(cyclohexylmethyl)-3,6-dioxo-1-propan-2-ylpiperazin-2-yl]piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide;hydrochloride.
What is the SMILES notation for N-[4-[4-[[4-[(5S)-5-(cyclohexylmethyl)-3,6-dioxo-1-propan-2-ylpiperazin-2-yl]piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide;hydrochloride?
The canonical SMILES for N-[4-[4-[[4-[(5S)-5-(cyclohexylmethyl)-3,6-dioxo-1-propan-2-ylpiperazin-2-yl]piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide;hydrochloride is CC(C)N1C(=O)[C@H](CC2CCCCC2)NC(=O)C1C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1.Cl.
What is the InChIKey of N-[4-[4-[[4-[(5S)-5-(cyclohexylmethyl)-3,6-dioxo-1-propan-2-ylpiperazin-2-yl]piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide;hydrochloride?
The InChIKey is DMBZXODGCPLATP-UEMAAXKQSA-N. The full InChI is InChI=1S/C33H46N4O5S.ClH/c1-23(2)37-31(32(38)34-30(33(37)39)21-24-7-5-4-6-8-24)26-17-19-36(20-18-26)22-25-9-13-28(14-10-25)42-29-15-11-27(12-16-29)35-43(3,40)41;/h9-16,23-24,26,30-31,35H,4-8,17-22H2,1-3H3,(H,34,38);1H/t30-,31?;/m0./s1.
What are the key properties of N-[4-[4-[[4-[(5S)-5-(cyclohexylmethyl)-3,6-dioxo-1-propan-2-ylpiperazin-2-yl]piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide;hydrochloride?
N-[4-[4-[[4-[(5S)-5-(cyclohexylmethyl)-3,6-dioxo-1-propan-2-ylpiperazin-2-yl]piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide;hydrochloride has a molecular weight of 647.28 g/mol, XLogP of 5.56, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[4-[(5S)-5-(cyclohexylmethyl)-3,6-dioxo-1-propan-2-ylpiperazin-2-yl]piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide;hydrochloride is sourced from PubChem (CID 67037667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).