2-hydroxy-4-[4-[1-[3-(methanesulfonamido)-4-methylbenzoyl]piperidin-4-yl]phenyl]-N-[[4-[1-[3-(methanesulfonamido)-4-methylbenzoyl]piperidin-4-yl]phenyl]methyl]-N',N',2-trimethylpentanediamide

C49H62N6O9S2 — CID 87720466

IUPAC2-hydroxy-4-[4-[1-[3-(methanesulfonamido)-4-methylbenzoyl]piperidin-4-yl]phenyl]-N-[[4-[1-[3-(methanesulfonamido)-4-methylbenzoyl]piperidin-4-yl]phenyl]methyl]-N',N',2-trimethylpentanediamide
SMILESCc1ccc(C(=O)N2CCC(c3ccc(CNC(=O)C(C)(O)CC(C(=O)N(C)C)c4ccc(C5CCN(C(=O)c6ccc(C)c(NS(C)(=O)=O)c6)CC5)cc4)cc3)CC2)cc1NS(C)(=O)=O
InChIInChI=1S/C49H62N6O9S2/c1-32-8-12-40(28-43(32)51-65(6,61)62)45(56)54-24-20-37(21-25-54)35-14-10-34(11-15-35)31-50-48(59)49(3,60)30-42(47(58)53(4)5)39-18-16-36(17-19-39)38-22-26-55(27-23-38)46(57)41-13-9-33(2)44(29-41)52-66(7,63)64/h8-19,28-29,37-38,42,51-52,60H,20-27,30-31H2,1-7H3,(H,50,59)
InChIKeyLSVIJHAXBMFOCF-UHFFFAOYSA-N
MW943.20 g/mol
LogP5.72
Rot. Bonds15

About 2-hydroxy-4-[4-[1-[3-(methanesulfonamido)-4-methylbenzoyl]piperidin-4-yl]phenyl]-N-[[4-[1-[3-(methanesulfonamido)-4-methylbenzoyl]piperidin-4-yl]phenyl]methyl]-N',N',2-trimethylpentanediamide

2-hydroxy-4-[4-[1-[3-(methanesulfonamido)-4-methylbenzoyl]piperidin-4-yl]phenyl]-N-[[4-[1-[3-(methanesulfonamido)-4-methylbenzoyl]piperidin-4-yl]phenyl]methyl]-N',N',2-trimethylpentanediamide (PubChem CID 87720466) has the molecular formula C49H62N6O9S2 and a molecular weight of 943.20 g/mol. Its IUPAC name is 2-hydroxy-4-[4-[1-[3-(methanesulfonamido)-4-methylbenzoyl]piperidin-4-yl]phenyl]-N-[[4-[1-[3-(methanesulfonamido)-4-methylbenzoyl]piperidin-4-yl]phenyl]methyl]-N',N',2-trimethylpentanediamide.

Molecular Properties

Compound Name2-hydroxy-4-[4-[1-[3-(methanesulfonamido)-4-methylbenzoyl]piperidin-4-yl]phenyl]-N-[[4-[1-[3-(methanesulfonamido)-4-methylbenzoyl]piperidin-4-yl]phenyl]methyl]-N',N',2-trimethylpentanediamide
PubChem CID87720466
Molecular FormulaC49H62N6O9S2
Molecular Weight943.20 g/mol
Exact Mass942.40
IUPAC Name2-hydroxy-4-[4-[1-[3-(methanesulfonamido)-4-methylbenzoyl]piperidin-4-yl]phenyl]-N-[[4-[1-[3-(methanesulfonamido)-4-methylbenzoyl]piperidin-4-yl]phenyl]methyl]-N',N',2-trimethylpentanediamide
SMILESCc1ccc(C(=O)N2CCC(c3ccc(CNC(=O)C(C)(O)CC(C(=O)N(C)C)c4ccc(C5CCN(C(=O)c6ccc(C)c(NS(C)(=O)=O)c6)CC5)cc4)cc3)CC2)cc1NS(C)(=O)=O
InChIInChI=1S/C49H62N6O9S2/c1-32-8-12-40(28-43(32)51-65(6,61)62)45(56)54-24-20-37(21-25-54)35-14-10-34(11-15-35)31-50-48(59)49(3,60)30-42(47(58)53(4)5)39-18-16-36(17-19-39)38-22-26-55(27-23-38)46(57)41-13-9-33(2)44(29-41)52-66(7,63)64/h8-19,28-29,37-38,42,51-52,60H,20-27,30-31H2,1-7H3,(H,50,59)
InChIKeyLSVIJHAXBMFOCF-UHFFFAOYSA-N
XLogP5.72
TPSA202.60 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.20
LogP ≤ 55.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-hydroxy-4-[4-[1-[3-(methanesulfonamido)-4-methylbenzoyl]piperidin-4-yl]phenyl]-N-[[4-[1-[3-(methanesulfonamido)-4-methylbenzoyl]piperidin-4-yl]phenyl]methyl]-N',N',2-trimethylpentanediamide with MolForge

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Related Compounds

2-[4-[1-[3-(methanesulfonamido)-4-methylbenzoyl]piperidin-4-yl]phenyl]-N,N-dimethylacetamide
CID 68945175
N-[2-methyl-5-[4-(4-methylsulfonylphenyl)piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 25153153
N-[5-[4-[4-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylphenyl]piperidine-1-carbonyl]-2-methylphenyl]methanesulfonamide
CID 68945596
N-[5-[1-[4-[4-(aminomethyl)phenyl]piperidin-1-yl]ethenyl]-2-methylphenyl]methanesulfonamide
CID 89265421
N-[5-[4-(4-aminophenyl)piperidine-1-carbonyl]-2-methylphenyl]-1-(4-methylsulfonylphenyl)methanesulfonamide
CID 89194941
N-[2-methyl-5-[4-[3-(1,3-thiazol-5-yl)phenyl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 68948884
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-fluorophenyl]methanesulfonamide
CID 68943849
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]benzenesulfonamide
CID 25153989
1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(2,2-dimethylpropyl)urea
CID 25128972
4-[1-[3-[carbamoyl(propan-2-yl)amino]-4-methylbenzoyl]piperidin-4-yl]-N,N-dimethylbenzamide
CID 68954274
benzyl 3-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]sulfamoyl]pyrrolidine-1-carboxylate;N-[5-(4-hydroxy-4-phenylpiperidine-1-carbonyl)-2-methylphenyl]methanesulfonamide
CID 87727969
N-[5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methylphenyl]methanesulfonamide
CID 55685272

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[4-[1-[3-(methanesulfonamido)-4-methylbenzoyl]piperidin-4-yl]phenyl]-N-[[4-[1-[3-(methanesulfonamido)-4-methylbenzoyl]piperidin-4-yl]phenyl]methyl]-N',N',2-trimethylpentanediamide?
The IUPAC name of 2-hydroxy-4-[4-[1-[3-(methanesulfonamido)-4-methylbenzoyl]piperidin-4-yl]phenyl]-N-[[4-[1-[3-(methanesulfonamido)-4-methylbenzoyl]piperidin-4-yl]phenyl]methyl]-N',N',2-trimethylpentanediamide (CID 87720466) is 2-hydroxy-4-[4-[1-[3-(methanesulfonamido)-4-methylbenzoyl]piperidin-4-yl]phenyl]-N-[[4-[1-[3-(methanesulfonamido)-4-methylbenzoyl]piperidin-4-yl]phenyl]methyl]-N',N',2-trimethylpentanediamide.
What is the SMILES notation for 2-hydroxy-4-[4-[1-[3-(methanesulfonamido)-4-methylbenzoyl]piperidin-4-yl]phenyl]-N-[[4-[1-[3-(methanesulfonamido)-4-methylbenzoyl]piperidin-4-yl]phenyl]methyl]-N',N',2-trimethylpentanediamide?
The canonical SMILES for 2-hydroxy-4-[4-[1-[3-(methanesulfonamido)-4-methylbenzoyl]piperidin-4-yl]phenyl]-N-[[4-[1-[3-(methanesulfonamido)-4-methylbenzoyl]piperidin-4-yl]phenyl]methyl]-N',N',2-trimethylpentanediamide is Cc1ccc(C(=O)N2CCC(c3ccc(CNC(=O)C(C)(O)CC(C(=O)N(C)C)c4ccc(C5CCN(C(=O)c6ccc(C)c(NS(C)(=O)=O)c6)CC5)cc4)cc3)CC2)cc1NS(C)(=O)=O.
What is the InChIKey of 2-hydroxy-4-[4-[1-[3-(methanesulfonamido)-4-methylbenzoyl]piperidin-4-yl]phenyl]-N-[[4-[1-[3-(methanesulfonamido)-4-methylbenzoyl]piperidin-4-yl]phenyl]methyl]-N',N',2-trimethylpentanediamide?
The InChIKey is LSVIJHAXBMFOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H62N6O9S2/c1-32-8-12-40(28-43(32)51-65(6,61)62)45(56)54-24-20-37(21-25-54)35-14-10-34(11-15-35)31-50-48(59)49(3,60)30-42(47(58)53(4)5)39-18-16-36(17-19-39)38-22-26-55(27-23-38)46(57)41-13-9-33(2)44(29-41)52-66(7,63)64/h8-19,28-29,37-38,42,51-52,60H,20-27,30-31H2,1-7H3,(H,50,59).
What are the key properties of 2-hydroxy-4-[4-[1-[3-(methanesulfonamido)-4-methylbenzoyl]piperidin-4-yl]phenyl]-N-[[4-[1-[3-(methanesulfonamido)-4-methylbenzoyl]piperidin-4-yl]phenyl]methyl]-N',N',2-trimethylpentanediamide?
2-hydroxy-4-[4-[1-[3-(methanesulfonamido)-4-methylbenzoyl]piperidin-4-yl]phenyl]-N-[[4-[1-[3-(methanesulfonamido)-4-methylbenzoyl]piperidin-4-yl]phenyl]methyl]-N',N',2-trimethylpentanediamide has a molecular weight of 943.20 g/mol, XLogP of 5.72, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[4-[1-[3-(methanesulfonamido)-4-methylbenzoyl]piperidin-4-yl]phenyl]-N-[[4-[1-[3-(methanesulfonamido)-4-methylbenzoyl]piperidin-4-yl]phenyl]methyl]-N',N',2-trimethylpentanediamide is sourced from PubChem (CID 87720466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).