(2S)-2-[(4-methylphenyl)sulfonylamino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-N-(4-morpholin-4-ylphenyl)propanamide

C30H33N5O6S2 — CID 155168968

IUPAC(2S)-2-[(4-methylphenyl)sulfonylamino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-N-(4-morpholin-4-ylphenyl)propanamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2cn(S(=O)(=O)c3ccc(C)cc3)cn2)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C30H33N5O6S2/c1-22-3-11-27(12-4-22)42(37,38)33-29(30(36)32-24-7-9-26(10-8-24)34-15-17-41-18-16-34)19-25-20-35(21-31-25)43(39,40)28-13-5-23(2)6-14-28/h3-14,20-21,29,33H,15-19H2,1-2H3,(H,32,36)/t29-/m0/s1
InChIKeyKJLLQJLCOITJIN-LJAQVGFWSA-N
MW623.76 g/mol
LogP3.10
Rot. Bonds10

About (2S)-2-[(4-methylphenyl)sulfonylamino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-N-(4-morpholin-4-ylphenyl)propanamide

(2S)-2-[(4-methylphenyl)sulfonylamino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-N-(4-morpholin-4-ylphenyl)propanamide (PubChem CID 155168968) has the molecular formula C30H33N5O6S2 and a molecular weight of 623.76 g/mol. Its IUPAC name is (2S)-2-[(4-methylphenyl)sulfonylamino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-N-(4-morpholin-4-ylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-methylphenyl)sulfonylamino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-N-(4-morpholin-4-ylphenyl)propanamide
PubChem CID155168968
Molecular FormulaC30H33N5O6S2
Molecular Weight623.76 g/mol
Exact Mass623.19
IUPAC Name(2S)-2-[(4-methylphenyl)sulfonylamino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-N-(4-morpholin-4-ylphenyl)propanamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2cn(S(=O)(=O)c3ccc(C)cc3)cn2)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C30H33N5O6S2/c1-22-3-11-27(12-4-22)42(37,38)33-29(30(36)32-24-7-9-26(10-8-24)34-15-17-41-18-16-34)19-25-20-35(21-31-25)43(39,40)28-13-5-23(2)6-14-28/h3-14,20-21,29,33H,15-19H2,1-2H3,(H,32,36)/t29-/m0/s1
InChIKeyKJLLQJLCOITJIN-LJAQVGFWSA-N
XLogP3.10
TPSA139.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.76
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methylphenyl)sulfonylamino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 155168971
(3S)-3-[(4-methylphenyl)sulfonylamino]-4-(4-morpholin-4-ylanilino)-4-oxobutanoic acid
CID 160716542
methyl 2-[(4-methylphenyl)sulfonylamino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate
CID 561723
(2S)-3-(1-formylindol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)propanamide
CID 155169057
(2R)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)propanamide
CID 137451312
(2S)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)-N'-(4-nitrophenyl)pentanediamide
CID 159601767
(2R)-2-[(4-chlorophenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)pentanediamide
CID 2096279
N-[4-[[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]sulfamoyl]phenyl]acetamide
CID 95396995
4-methyl-N-[1-[13-[2-[(4-methylphenyl)sulfonylamino]butanoyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-1-oxobutan-2-yl]benzenesulfonamide
CID 3110902
4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[4-(3-methylpyrrolidin-1-yl)phenyl]pentanamide
CID 56557800
[1-(but-3-enylamino)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-1-oxopropan-2-yl]carbamic acid
CID 121437071
(2S)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 6455010

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methylphenyl)sulfonylamino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-N-(4-morpholin-4-ylphenyl)propanamide?
The IUPAC name of (2S)-2-[(4-methylphenyl)sulfonylamino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-N-(4-morpholin-4-ylphenyl)propanamide (CID 155168968) is (2S)-2-[(4-methylphenyl)sulfonylamino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-N-(4-morpholin-4-ylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[(4-methylphenyl)sulfonylamino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-N-(4-morpholin-4-ylphenyl)propanamide?
The canonical SMILES for (2S)-2-[(4-methylphenyl)sulfonylamino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-N-(4-morpholin-4-ylphenyl)propanamide is Cc1ccc(S(=O)(=O)N[C@@H](Cc2cn(S(=O)(=O)c3ccc(C)cc3)cn2)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1.
What is the InChIKey of (2S)-2-[(4-methylphenyl)sulfonylamino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-N-(4-morpholin-4-ylphenyl)propanamide?
The InChIKey is KJLLQJLCOITJIN-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H33N5O6S2/c1-22-3-11-27(12-4-22)42(37,38)33-29(30(36)32-24-7-9-26(10-8-24)34-15-17-41-18-16-34)19-25-20-35(21-31-25)43(39,40)28-13-5-23(2)6-14-28/h3-14,20-21,29,33H,15-19H2,1-2H3,(H,32,36)/t29-/m0/s1.
What are the key properties of (2S)-2-[(4-methylphenyl)sulfonylamino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-N-(4-morpholin-4-ylphenyl)propanamide?
(2S)-2-[(4-methylphenyl)sulfonylamino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-N-(4-morpholin-4-ylphenyl)propanamide has a molecular weight of 623.76 g/mol, XLogP of 3.10, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methylphenyl)sulfonylamino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-N-(4-morpholin-4-ylphenyl)propanamide is sourced from PubChem (CID 155168968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).