N-[3-methyl-4-[methyl-[methyl-(2-morpholin-4-yl-1-phenylethyl)carbamoyl]amino]phenyl]sulfonyl-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzamide

C46H52N6O5S — CID 131976241

IUPACN-[3-methyl-4-[methyl-[methyl-(2-morpholin-4-yl-1-phenylethyl)carbamoyl]amino]phenyl]sulfonyl-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzamide
SMILESCc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccccc4)CC3)cc2)ccc1N(C)C(=O)N(C)C(CN1CCOCC1)c1ccccc1
InChIInChI=1S/C46H52N6O5S/c1-35-32-41(22-23-43(35)48(2)46(54)49(3)44(37-14-8-5-9-15-37)34-51-28-30-57-31-29-51)58(55,56)47-45(53)38-18-20-40(21-19-38)52-26-24-50(25-27-52)33-39-16-10-11-17-42(39)36-12-6-4-7-13-36/h4-23,32,44H,24-31,33-34H2,1-3H3,(H,47,53)
InChIKeyIGSVDWCJKQHJTF-UHFFFAOYSA-N
MW801.03 g/mol
LogP6.66
Rot. Bonds12

About N-[3-methyl-4-[methyl-[methyl-(2-morpholin-4-yl-1-phenylethyl)carbamoyl]amino]phenyl]sulfonyl-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzamide

N-[3-methyl-4-[methyl-[methyl-(2-morpholin-4-yl-1-phenylethyl)carbamoyl]amino]phenyl]sulfonyl-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzamide (PubChem CID 131976241) has the molecular formula C46H52N6O5S and a molecular weight of 801.03 g/mol. Its IUPAC name is N-[3-methyl-4-[methyl-[methyl-(2-morpholin-4-yl-1-phenylethyl)carbamoyl]amino]phenyl]sulfonyl-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-[3-methyl-4-[methyl-[methyl-(2-morpholin-4-yl-1-phenylethyl)carbamoyl]amino]phenyl]sulfonyl-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzamide
PubChem CID131976241
Molecular FormulaC46H52N6O5S
Molecular Weight801.03 g/mol
Exact Mass800.37
IUPAC NameN-[3-methyl-4-[methyl-[methyl-(2-morpholin-4-yl-1-phenylethyl)carbamoyl]amino]phenyl]sulfonyl-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzamide
SMILESCc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccccc4)CC3)cc2)ccc1N(C)C(=O)N(C)C(CN1CCOCC1)c1ccccc1
InChIInChI=1S/C46H52N6O5S/c1-35-32-41(22-23-43(35)48(2)46(54)49(3)44(37-14-8-5-9-15-37)34-51-28-30-57-31-29-51)58(55,56)47-45(53)38-18-20-40(21-19-38)52-26-24-50(25-27-52)33-39-16-10-11-17-42(39)36-12-6-4-7-13-36/h4-23,32,44H,24-31,33-34H2,1-3H3,(H,47,53)
InChIKeyIGSVDWCJKQHJTF-UHFFFAOYSA-N
XLogP6.66
TPSA105.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.03
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[3-methyl-4-[methyl-[methyl-(2-morpholin-4-yl-1-phenylethyl)carbamoyl]amino]phenyl]sulfonyl-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzamide with MolForge

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Related Compounds

1,3-dimethyl-1-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-[2-nitro-4-[[7-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]phenyl]urea
CID 67118683
N-[4-[[(2R)-4-(dimethylamino)-2-methyl-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonyl-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzamide
CID 131976336
4-[4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide
CID 131975499
2-[[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]-methylamino]acetic acid
CID 131976184
N-[4-[[(2R)-1-(benzenesulfonyl)-5-(dimethylamino)pentan-2-yl]amino]-3-methylphenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 131976222
N-[4-[[(2R)-6-amino-1-phenylsulfanylhexan-2-yl]amino]-3-methylphenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 131976237
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-[methyl(pyridin-4-yl)amino]-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide
CID 131975599
N-(benzenesulfonyl)-4-[4-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]benzamide
CID 158400725
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-4-ethylphenyl]sulfonylbenzamide
CID 131976435
N-(4-amino-3-ethylsulfonylphenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 131976456
N-[4-[[(2R)-4-(1,3-benzodioxol-5-ylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 131975512
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-methyl-5-(trifluoromethyl)phenyl]sulfonylbenzamide
CID 131976429

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-[methyl-[methyl-(2-morpholin-4-yl-1-phenylethyl)carbamoyl]amino]phenyl]sulfonyl-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzamide?
The IUPAC name of N-[3-methyl-4-[methyl-[methyl-(2-morpholin-4-yl-1-phenylethyl)carbamoyl]amino]phenyl]sulfonyl-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzamide (CID 131976241) is N-[3-methyl-4-[methyl-[methyl-(2-morpholin-4-yl-1-phenylethyl)carbamoyl]amino]phenyl]sulfonyl-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzamide.
What is the SMILES notation for N-[3-methyl-4-[methyl-[methyl-(2-morpholin-4-yl-1-phenylethyl)carbamoyl]amino]phenyl]sulfonyl-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzamide?
The canonical SMILES for N-[3-methyl-4-[methyl-[methyl-(2-morpholin-4-yl-1-phenylethyl)carbamoyl]amino]phenyl]sulfonyl-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzamide is Cc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccccc4)CC3)cc2)ccc1N(C)C(=O)N(C)C(CN1CCOCC1)c1ccccc1.
What is the InChIKey of N-[3-methyl-4-[methyl-[methyl-(2-morpholin-4-yl-1-phenylethyl)carbamoyl]amino]phenyl]sulfonyl-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzamide?
The InChIKey is IGSVDWCJKQHJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52N6O5S/c1-35-32-41(22-23-43(35)48(2)46(54)49(3)44(37-14-8-5-9-15-37)34-51-28-30-57-31-29-51)58(55,56)47-45(53)38-18-20-40(21-19-38)52-26-24-50(25-27-52)33-39-16-10-11-17-42(39)36-12-6-4-7-13-36/h4-23,32,44H,24-31,33-34H2,1-3H3,(H,47,53).
What are the key properties of N-[3-methyl-4-[methyl-[methyl-(2-morpholin-4-yl-1-phenylethyl)carbamoyl]amino]phenyl]sulfonyl-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzamide?
N-[3-methyl-4-[methyl-[methyl-(2-morpholin-4-yl-1-phenylethyl)carbamoyl]amino]phenyl]sulfonyl-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzamide has a molecular weight of 801.03 g/mol, XLogP of 6.66, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-4-[methyl-[methyl-(2-morpholin-4-yl-1-phenylethyl)carbamoyl]amino]phenyl]sulfonyl-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 131976241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).