(3S)-3-[(4-methylphenyl)sulfonylamino]-4-(4-morpholin-4-ylanilino)-4-oxobutanoic acid

C42H50N6O12S2 — CID 160716542

IUPAC(3S)-3-[(4-methylphenyl)sulfonylamino]-4-(4-morpholin-4-ylanilino)-4-oxobutanoic acid
SMILESCc1ccc(S(=O)(=O)N[C@@H](CC(=O)O)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1.Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)O)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/2C21H25N3O6S/c2*1-15-2-8-18(9-3-15)31(28,29)23-19(14-20(25)26)21(27)22-16-4-6-17(7-5-16)24-10-12-30-13-11-24/h2*2-9,19,23H,10-14H2,1H3,(H,22,27)(H,25,26)/t2*19-/m00/s1
InChIKeyRSNUBKHZJZYZJV-KXSSUAHJSA-N
MW895.03 g/mol
LogP3.18
Rot. Bonds16

About (3S)-3-[(4-methylphenyl)sulfonylamino]-4-(4-morpholin-4-ylanilino)-4-oxobutanoic acid

(3S)-3-[(4-methylphenyl)sulfonylamino]-4-(4-morpholin-4-ylanilino)-4-oxobutanoic acid (PubChem CID 160716542) has the molecular formula C42H50N6O12S2 and a molecular weight of 895.03 g/mol. Its IUPAC name is (3S)-3-[(4-methylphenyl)sulfonylamino]-4-(4-morpholin-4-ylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[(4-methylphenyl)sulfonylamino]-4-(4-morpholin-4-ylanilino)-4-oxobutanoic acid
PubChem CID160716542
Molecular FormulaC42H50N6O12S2
Molecular Weight895.03 g/mol
Exact Mass894.29
IUPAC Name(3S)-3-[(4-methylphenyl)sulfonylamino]-4-(4-morpholin-4-ylanilino)-4-oxobutanoic acid
SMILESCc1ccc(S(=O)(=O)N[C@@H](CC(=O)O)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1.Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)O)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/2C21H25N3O6S/c2*1-15-2-8-18(9-3-15)31(28,29)23-19(14-20(25)26)21(27)22-16-4-6-17(7-5-16)24-10-12-30-13-11-24/h2*2-9,19,23H,10-14H2,1H3,(H,22,27)(H,25,26)/t2*19-/m00/s1
InChIKeyRSNUBKHZJZYZJV-KXSSUAHJSA-N
XLogP3.18
TPSA250.08 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500895.03
LogP ≤ 53.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)-N'-(4-nitrophenyl)pentanediamide
CID 159601767
(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
(2R)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)propanamide
CID 137451312
(2S)-3-(1-formylindol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)propanamide
CID 155169057
(2R)-2-[(4-chlorophenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)pentanediamide
CID 2096279
3-amino-4-(4-morpholin-4-ylanilino)-4-oxobutanoic acid
CID 64894969
N-[4-[[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]sulfamoyl]phenyl]acetamide
CID 95396995
4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[4-(3-methylpyrrolidin-1-yl)phenyl]pentanamide
CID 56557800
4-methyl-N-[1-(4-morpholin-4-ylphenyl)-3-phenylpropyl]benzenesulfonamide
CID 156775729
4-methyl-N-[1-[10-[2-[(4-methylphenyl)sulfonylamino]butanoyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]-1-oxobutan-2-yl]benzenesulfonamide
CID 3110901
4-methyl-N-[(2R)-1-morpholin-4-yl-1-oxobutan-2-yl]benzenesulfonamide
CID 27241664

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-methylphenyl)sulfonylamino]-4-(4-morpholin-4-ylanilino)-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[(4-methylphenyl)sulfonylamino]-4-(4-morpholin-4-ylanilino)-4-oxobutanoic acid (CID 160716542) is (3S)-3-[(4-methylphenyl)sulfonylamino]-4-(4-morpholin-4-ylanilino)-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[(4-methylphenyl)sulfonylamino]-4-(4-morpholin-4-ylanilino)-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[(4-methylphenyl)sulfonylamino]-4-(4-morpholin-4-ylanilino)-4-oxobutanoic acid is Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)O)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1.Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)O)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1.
What is the InChIKey of (3S)-3-[(4-methylphenyl)sulfonylamino]-4-(4-morpholin-4-ylanilino)-4-oxobutanoic acid?
The InChIKey is RSNUBKHZJZYZJV-KXSSUAHJSA-N. The full InChI is InChI=1S/2C21H25N3O6S/c2*1-15-2-8-18(9-3-15)31(28,29)23-19(14-20(25)26)21(27)22-16-4-6-17(7-5-16)24-10-12-30-13-11-24/h2*2-9,19,23H,10-14H2,1H3,(H,22,27)(H,25,26)/t2*19-/m00/s1.
What are the key properties of (3S)-3-[(4-methylphenyl)sulfonylamino]-4-(4-morpholin-4-ylanilino)-4-oxobutanoic acid?
(3S)-3-[(4-methylphenyl)sulfonylamino]-4-(4-morpholin-4-ylanilino)-4-oxobutanoic acid has a molecular weight of 895.03 g/mol, XLogP of 3.18, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-methylphenyl)sulfonylamino]-4-(4-morpholin-4-ylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 160716542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).