4-[4-(1-adamantylmethyl)piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-2-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide

C42H54N6O6S2 — CID 118588264

IUPAC4-[4-(1-adamantylmethyl)piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-2-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
SMILESC[C@@](CCN1CCOCC1)(Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC45CC6CC(CC(C6)C4)C5)CC3)cc2)cc1[N+](=O)[O-])Sc1ccccc1
InChIInChI=1S/C42H54N6O6S2/c1-41(55-36-5-3-2-4-6-36,13-14-45-19-21-54-22-20-45)43-38-12-11-37(26-39(38)48(50)51)56(52,53)44-40(49)34-7-9-35(10-8-34)47-17-15-46(16-18-47)30-42-27-31-23-32(28-42)25-33(24-31)29-42/h2-12,26,31-33,43H,13-25,27-30H2,1H3,(H,44,49)/t31?,32?,33?,41-,42?/m1/s1
InChIKeyJLXXPKKIYDSDOE-UXUFEXEBSA-N
MW803.06 g/mol
LogP6.69
Rot. Bonds14

About 4-[4-(1-adamantylmethyl)piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-2-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide

4-[4-(1-adamantylmethyl)piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-2-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide (PubChem CID 118588264) has the molecular formula C42H54N6O6S2 and a molecular weight of 803.06 g/mol. Its IUPAC name is 4-[4-(1-adamantylmethyl)piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-2-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide.

Molecular Properties

Compound Name4-[4-(1-adamantylmethyl)piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-2-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
PubChem CID118588264
Molecular FormulaC42H54N6O6S2
Molecular Weight803.06 g/mol
Exact Mass802.35
IUPAC Name4-[4-(1-adamantylmethyl)piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-2-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
SMILESC[C@@](CCN1CCOCC1)(Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC45CC6CC(CC(C6)C4)C5)CC3)cc2)cc1[N+](=O)[O-])Sc1ccccc1
InChIInChI=1S/C42H54N6O6S2/c1-41(55-36-5-3-2-4-6-36,13-14-45-19-21-54-22-20-45)43-38-12-11-37(26-39(38)48(50)51)56(52,53)44-40(49)34-7-9-35(10-8-34)47-17-15-46(16-18-47)30-42-27-31-23-32(28-42)25-33(24-31)29-42/h2-12,26,31-33,43H,13-25,27-30H2,1H3,(H,44,49)/t31?,32?,33?,41-,42?/m1/s1
InChIKeyJLXXPKKIYDSDOE-UXUFEXEBSA-N
XLogP6.69
TPSA137.36 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500803.06
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-acetylpiperazin-1-yl)-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 11649997
4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide
CID 77220758
4-(4-ethyl-4-methoxypiperidin-1-yl)-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 22730420
4-(4-fluorophenyl)-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 155569283
4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 22730388
tert-butyl 4-[4-[[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonylcarbamoyl]phenyl]piperazine-1-carboxylate
CID 57474951
[2-[[4-[4-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]phenoxy]boronic acid
CID 142766414
4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-2-methyl-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 138719012
N-[4-(1-adamantylmethylamino)-3-nitrophenyl]sulfonyl-4-[4-fluoro-2-(methylamino)phenyl]benzamide
CID 22730781
N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-4-[4-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]benzamide
CID 67069335
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
CID 140679036
N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[(2-propan-2-ylsulfanylphenyl)methyl]piperazin-1-yl]benzamide
CID 67251835

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-adamantylmethyl)piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-2-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?
The IUPAC name of 4-[4-(1-adamantylmethyl)piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-2-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide (CID 118588264) is 4-[4-(1-adamantylmethyl)piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-2-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide.
What is the SMILES notation for 4-[4-(1-adamantylmethyl)piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-2-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?
The canonical SMILES for 4-[4-(1-adamantylmethyl)piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-2-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide is C[C@@](CCN1CCOCC1)(Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC45CC6CC(CC(C6)C4)C5)CC3)cc2)cc1[N+](=O)[O-])Sc1ccccc1.
What is the InChIKey of 4-[4-(1-adamantylmethyl)piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-2-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?
The InChIKey is JLXXPKKIYDSDOE-UXUFEXEBSA-N. The full InChI is InChI=1S/C42H54N6O6S2/c1-41(55-36-5-3-2-4-6-36,13-14-45-19-21-54-22-20-45)43-38-12-11-37(26-39(38)48(50)51)56(52,53)44-40(49)34-7-9-35(10-8-34)47-17-15-46(16-18-47)30-42-27-31-23-32(28-42)25-33(24-31)29-42/h2-12,26,31-33,43H,13-25,27-30H2,1H3,(H,44,49)/t31?,32?,33?,41-,42?/m1/s1.
What are the key properties of 4-[4-(1-adamantylmethyl)piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-2-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?
4-[4-(1-adamantylmethyl)piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-2-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide has a molecular weight of 803.06 g/mol, XLogP of 6.69, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-adamantylmethyl)piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-2-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 118588264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).