(2S)-3-(1H-indol-3-yl)-N-(4-morpholin-4-ylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonylamino]propanamide

C27H26F3N5O4S — CID 155168689

IUPAC(2S)-3-(1H-indol-3-yl)-N-(4-morpholin-4-ylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonylamino]propanamide
SMILESO=C(Nc1ccc(N2CCOCC2)cc1)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C27H26F3N5O4S/c28-27(29,30)25-10-9-21(17-32-25)40(37,38)34-24(15-18-16-31-23-4-2-1-3-22(18)23)26(36)33-19-5-7-20(8-6-19)35-11-13-39-14-12-35/h1-10,16-17,24,31,34H,11-15H2,(H,33,36)/t24-/m0/s1
InChIKeyNJLBRDPTNZBXLQ-DEOSSOPVSA-N
MW573.60 g/mol
LogP3.95
Rot. Bonds8

About (2S)-3-(1H-indol-3-yl)-N-(4-morpholin-4-ylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonylamino]propanamide

(2S)-3-(1H-indol-3-yl)-N-(4-morpholin-4-ylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonylamino]propanamide (PubChem CID 155168689) has the molecular formula C27H26F3N5O4S and a molecular weight of 573.60 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-N-(4-morpholin-4-ylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonylamino]propanamide.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-N-(4-morpholin-4-ylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonylamino]propanamide
PubChem CID155168689
Molecular FormulaC27H26F3N5O4S
Molecular Weight573.60 g/mol
Exact Mass573.17
IUPAC Name(2S)-3-(1H-indol-3-yl)-N-(4-morpholin-4-ylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonylamino]propanamide
SMILESO=C(Nc1ccc(N2CCOCC2)cc1)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C27H26F3N5O4S/c28-27(29,30)25-10-9-21(17-32-25)40(37,38)34-24(15-18-16-31-23-4-2-1-3-22(18)23)26(36)33-19-5-7-20(8-6-19)35-11-13-39-14-12-35/h1-10,16-17,24,31,34H,11-15H2,(H,33,36)/t24-/m0/s1
InChIKeyNJLBRDPTNZBXLQ-DEOSSOPVSA-N
XLogP3.95
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.60
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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
(2S)-2-[(4-tert-butylphenyl)sulfamoyl]-3-(1H-indol-3-yl)-N-(4-morpholin-4-ylphenyl)propanamide
CID 155703496
N-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 155168838
(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
CID 983564
(2S)-3-(1-formylindol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)propanamide
CID 155169057
2-(benzenesulfonamido)-N-hydroxy-3-(1H-indol-3-yl)propanamide
CID 18979112
2-acetamido-3-(1H-indol-3-yl)-N-(2-methyl-4-morpholin-4-ylphenyl)propanamide
CID 55620765
2-acetamido-3-(1H-indol-3-yl)-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]propanamide
CID 60575970
2-acetamido-N-ethyl-3-(1H-indol-3-yl)-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]propanamide
CID 55359836
(2R)-2-[[4-[(2-fluoropyridine-3-carbonyl)amino]phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
CID 71734196
(2S)-3-(1H-indol-3-yl)-2-[(4-phenylphenyl)sulfonylamino]propanoic acid
CID 2211096
2-[(4-methylphenyl)sulfonylamino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 155168971

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-N-(4-morpholin-4-ylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonylamino]propanamide?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-N-(4-morpholin-4-ylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonylamino]propanamide (CID 155168689) is (2S)-3-(1H-indol-3-yl)-N-(4-morpholin-4-ylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonylamino]propanamide.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-N-(4-morpholin-4-ylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonylamino]propanamide?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-N-(4-morpholin-4-ylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonylamino]propanamide is O=C(Nc1ccc(N2CCOCC2)cc1)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-N-(4-morpholin-4-ylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonylamino]propanamide?
The InChIKey is NJLBRDPTNZBXLQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H26F3N5O4S/c28-27(29,30)25-10-9-21(17-32-25)40(37,38)34-24(15-18-16-31-23-4-2-1-3-22(18)23)26(36)33-19-5-7-20(8-6-19)35-11-13-39-14-12-35/h1-10,16-17,24,31,34H,11-15H2,(H,33,36)/t24-/m0/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-N-(4-morpholin-4-ylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonylamino]propanamide?
(2S)-3-(1H-indol-3-yl)-N-(4-morpholin-4-ylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonylamino]propanamide has a molecular weight of 573.60 g/mol, XLogP of 3.95, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-3-yl)-N-(4-morpholin-4-ylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonylamino]propanamide is sourced from PubChem (CID 155168689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).