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

C29H30N4O5S — CID 155169057

IUPAC(2S)-3-(1-formylindol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)propanamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2cn(C=O)c3ccccc23)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C29H30N4O5S/c1-21-6-12-25(13-7-21)39(36,37)31-27(18-22-19-33(20-34)28-5-3-2-4-26(22)28)29(35)30-23-8-10-24(11-9-23)32-14-16-38-17-15-32/h2-13,19-20,27,31H,14-18H2,1H3,(H,30,35)/t27-/m0/s1
InChIKeyRYOYXSQJKCKODL-MHZLTWQESA-N
MW546.65 g/mol
LogP3.35
Rot. Bonds9

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

(2S)-3-(1-formylindol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)propanamide (PubChem CID 155169057) has the molecular formula C29H30N4O5S and a molecular weight of 546.65 g/mol. Its IUPAC name is (2S)-3-(1-formylindol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-3-(1-formylindol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)propanamide
PubChem CID155169057
Molecular FormulaC29H30N4O5S
Molecular Weight546.65 g/mol
Exact Mass546.19
IUPAC Name(2S)-3-(1-formylindol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)propanamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2cn(C=O)c3ccccc23)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C29H30N4O5S/c1-21-6-12-25(13-7-21)39(36,37)31-27(18-22-19-33(20-34)28-5-3-2-4-26(22)28)29(35)30-23-8-10-24(11-9-23)32-14-16-38-17-15-32/h2-13,19-20,27,31H,14-18H2,1H3,(H,30,35)/t27-/m0/s1
InChIKeyRYOYXSQJKCKODL-MHZLTWQESA-N
XLogP3.35
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.65
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)propanamide
CID 137451312
(3S)-3-[(4-methylphenyl)sulfonylamino]-4-(4-morpholin-4-ylanilino)-4-oxobutanoic acid
CID 160716542
(2S)-2-[(4-methylphenyl)sulfonylamino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 155168968
2-[(4-methylphenyl)sulfonylamino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 155168971
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[[2-[3-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-morpholin-4-ylanilino)-3-oxopropyl]indol-1-yl]acetyl]amino]ethoxy]ethoxy]ethyl]pentanamide
CID 139210959
(2S)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)-N'-(4-nitrophenyl)pentanediamide
CID 159601767
(2S)-3-(1H-indol-3-yl)-N-(4-morpholin-4-ylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonylamino]propanamide
CID 155168689
(2R)-2-[(4-chlorophenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)pentanediamide
CID 2096279
N-(3-hydroxy-1-morpholin-4-yl-1-oxopropan-2-yl)-4-methylbenzenesulfonamide
CID 134917744
4-methyl-N-[1-(4-morpholin-4-ylphenyl)-3-phenylpropyl]benzenesulfonamide
CID 156775729
N-(4-ethylphenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3913906
(2S)-N-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 1208444

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1-formylindol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)propanamide?
The IUPAC name of (2S)-3-(1-formylindol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)propanamide (CID 155169057) is (2S)-3-(1-formylindol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)propanamide.
What is the SMILES notation for (2S)-3-(1-formylindol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)propanamide?
The canonical SMILES for (2S)-3-(1-formylindol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)propanamide is Cc1ccc(S(=O)(=O)N[C@@H](Cc2cn(C=O)c3ccccc23)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1.
What is the InChIKey of (2S)-3-(1-formylindol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)propanamide?
The InChIKey is RYOYXSQJKCKODL-MHZLTWQESA-N. The full InChI is InChI=1S/C29H30N4O5S/c1-21-6-12-25(13-7-21)39(36,37)31-27(18-22-19-33(20-34)28-5-3-2-4-26(22)28)29(35)30-23-8-10-24(11-9-23)32-14-16-38-17-15-32/h2-13,19-20,27,31H,14-18H2,1H3,(H,30,35)/t27-/m0/s1.
What are the key properties of (2S)-3-(1-formylindol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)propanamide?
(2S)-3-(1-formylindol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)propanamide has a molecular weight of 546.65 g/mol, XLogP of 3.35, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1-formylindol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)propanamide is sourced from PubChem (CID 155169057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).