[(2S)-3-methyl-1-(4-morpholin-4-ylanilino)-1-oxobutan-2-yl]-(4-methylphenyl)sulfamic acid

C22H29N3O5S — CID 175597168

IUPAC[(2S)-3-methyl-1-(4-morpholin-4-ylanilino)-1-oxobutan-2-yl]-(4-methylphenyl)sulfamic acid
SMILESCc1ccc(N([C@H](C(=O)Nc2ccc(N3CCOCC3)cc2)C(C)C)S(=O)(=O)O)cc1
InChIInChI=1S/C22H29N3O5S/c1-16(2)21(25(31(27,28)29)20-8-4-17(3)5-9-20)22(26)23-18-6-10-19(11-7-18)24-12-14-30-15-13-24/h4-11,16,21H,12-15H2,1-3H3,(H,23,26)(H,27,28,29)/t21-/m0/s1
InChIKeyKFIUYAVVOVDNKG-NRFANRHFSA-N
MW447.56 g/mol
LogP3.10
Rot. Bonds7

About [(2S)-3-methyl-1-(4-morpholin-4-ylanilino)-1-oxobutan-2-yl]-(4-methylphenyl)sulfamic acid

[(2S)-3-methyl-1-(4-morpholin-4-ylanilino)-1-oxobutan-2-yl]-(4-methylphenyl)sulfamic acid (PubChem CID 175597168) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is [(2S)-3-methyl-1-(4-morpholin-4-ylanilino)-1-oxobutan-2-yl]-(4-methylphenyl)sulfamic acid.

Molecular Properties

Compound Name[(2S)-3-methyl-1-(4-morpholin-4-ylanilino)-1-oxobutan-2-yl]-(4-methylphenyl)sulfamic acid
PubChem CID175597168
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC Name[(2S)-3-methyl-1-(4-morpholin-4-ylanilino)-1-oxobutan-2-yl]-(4-methylphenyl)sulfamic acid
SMILESCc1ccc(N([C@H](C(=O)Nc2ccc(N3CCOCC3)cc2)C(C)C)S(=O)(=O)O)cc1
InChIInChI=1S/C22H29N3O5S/c1-16(2)21(25(31(27,28)29)20-8-4-17(3)5-9-20)22(26)23-18-6-10-19(11-7-18)24-12-14-30-15-13-24/h4-11,16,21H,12-15H2,1-3H3,(H,23,26)(H,27,28,29)/t21-/m0/s1
InChIKeyKFIUYAVVOVDNKG-NRFANRHFSA-N
XLogP3.10
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(4-methyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide
CID 100521477
2-(4-methyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide
CID 133166804
(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide
CID 100520380
2-amino-N-(4-morpholin-4-ylphenyl)propanamide
CID 60638930
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)propanamide
CID 100520764
(2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide
CID 100523475
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide
CID 100521515
(3S)-3-[(4-methylphenyl)sulfonylamino]-4-(4-morpholin-4-ylanilino)-4-oxobutanoic acid
CID 160716542
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide
CID 100523649
(2R)-2-acetamido-3-methyl-N-(4-morpholin-4-ylphenyl)butanamide
CID 41236080
(2R)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 8725307
(2S)-N-(4-morpholin-4-ylphenyl)-2-(4-phenylanilino)propanamide
CID 7509574

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methyl-1-(4-morpholin-4-ylanilino)-1-oxobutan-2-yl]-(4-methylphenyl)sulfamic acid?
The IUPAC name of [(2S)-3-methyl-1-(4-morpholin-4-ylanilino)-1-oxobutan-2-yl]-(4-methylphenyl)sulfamic acid (CID 175597168) is [(2S)-3-methyl-1-(4-morpholin-4-ylanilino)-1-oxobutan-2-yl]-(4-methylphenyl)sulfamic acid.
What is the SMILES notation for [(2S)-3-methyl-1-(4-morpholin-4-ylanilino)-1-oxobutan-2-yl]-(4-methylphenyl)sulfamic acid?
The canonical SMILES for [(2S)-3-methyl-1-(4-morpholin-4-ylanilino)-1-oxobutan-2-yl]-(4-methylphenyl)sulfamic acid is Cc1ccc(N([C@H](C(=O)Nc2ccc(N3CCOCC3)cc2)C(C)C)S(=O)(=O)O)cc1.
What is the InChIKey of [(2S)-3-methyl-1-(4-morpholin-4-ylanilino)-1-oxobutan-2-yl]-(4-methylphenyl)sulfamic acid?
The InChIKey is KFIUYAVVOVDNKG-NRFANRHFSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-16(2)21(25(31(27,28)29)20-8-4-17(3)5-9-20)22(26)23-18-6-10-19(11-7-18)24-12-14-30-15-13-24/h4-11,16,21H,12-15H2,1-3H3,(H,23,26)(H,27,28,29)/t21-/m0/s1.
What are the key properties of [(2S)-3-methyl-1-(4-morpholin-4-ylanilino)-1-oxobutan-2-yl]-(4-methylphenyl)sulfamic acid?
[(2S)-3-methyl-1-(4-morpholin-4-ylanilino)-1-oxobutan-2-yl]-(4-methylphenyl)sulfamic acid has a molecular weight of 447.56 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-methyl-1-(4-morpholin-4-ylanilino)-1-oxobutan-2-yl]-(4-methylphenyl)sulfamic acid is sourced from PubChem (CID 175597168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).