(2S)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-(4-morpholin-4-ylphenyl)butanamide

C22H28N4O7S — CID 100523891

IUPAC(2S)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-(4-morpholin-4-ylphenyl)butanamide
SMILESCC[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O
InChIInChI=1S/C22H28N4O7S/c1-4-19(22(27)23-16-5-7-17(8-6-16)24-11-13-33-14-12-24)25(34(3,30)31)20-15-18(26(28)29)9-10-21(20)32-2/h5-10,15,19H,4,11-14H2,1-3H3,(H,23,27)/t19-/m0/s1
InChIKeyLKJNNEIJOSBEDX-IBGZPJMESA-N
MW492.55 g/mol
LogP2.62
Rot. Bonds9

About (2S)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-(4-morpholin-4-ylphenyl)butanamide

(2S)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-(4-morpholin-4-ylphenyl)butanamide (PubChem CID 100523891) has the molecular formula C22H28N4O7S and a molecular weight of 492.55 g/mol. Its IUPAC name is (2S)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-(4-morpholin-4-ylphenyl)butanamide.

Molecular Properties

Compound Name(2S)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-(4-morpholin-4-ylphenyl)butanamide
PubChem CID100523891
Molecular FormulaC22H28N4O7S
Molecular Weight492.55 g/mol
Exact Mass492.17
IUPAC Name(2S)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-(4-morpholin-4-ylphenyl)butanamide
SMILESCC[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O
InChIInChI=1S/C22H28N4O7S/c1-4-19(22(27)23-16-5-7-17(8-6-16)24-11-13-33-14-12-24)25(34(3,30)31)20-15-18(26(28)29)9-10-21(20)32-2/h5-10,15,19H,4,11-14H2,1-3H3,(H,23,27)/t19-/m0/s1
InChIKeyLKJNNEIJOSBEDX-IBGZPJMESA-N
XLogP2.62
TPSA131.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)butanamide
CID 100546628
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide
CID 100523649
(2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide
CID 100523601
(2S)-2-(N-methylsulfonyl-3-nitroanilino)-N-(4-piperidin-1-ylphenyl)butanamide
CID 100515707
(2S)-2-(4-methyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide
CID 100521477
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide
CID 100521515
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(4-chlorophenyl)butanamide
CID 132669270
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 132670506
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]butanamide
CID 133234734
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)butanamide
CID 132670512
N-(2-methoxy-5-nitrophenyl)-2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]propanamide
CID 55351428
(2R)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
CID 125084940

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-(4-morpholin-4-ylphenyl)butanamide?
The IUPAC name of (2S)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-(4-morpholin-4-ylphenyl)butanamide (CID 100523891) is (2S)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-(4-morpholin-4-ylphenyl)butanamide.
What is the SMILES notation for (2S)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-(4-morpholin-4-ylphenyl)butanamide?
The canonical SMILES for (2S)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-(4-morpholin-4-ylphenyl)butanamide is CC[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O.
What is the InChIKey of (2S)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-(4-morpholin-4-ylphenyl)butanamide?
The InChIKey is LKJNNEIJOSBEDX-IBGZPJMESA-N. The full InChI is InChI=1S/C22H28N4O7S/c1-4-19(22(27)23-16-5-7-17(8-6-16)24-11-13-33-14-12-24)25(34(3,30)31)20-15-18(26(28)29)9-10-21(20)32-2/h5-10,15,19H,4,11-14H2,1-3H3,(H,23,27)/t19-/m0/s1.
What are the key properties of (2S)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-(4-morpholin-4-ylphenyl)butanamide?
(2S)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-(4-morpholin-4-ylphenyl)butanamide has a molecular weight of 492.55 g/mol, XLogP of 2.62, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-(4-morpholin-4-ylphenyl)butanamide is sourced from PubChem (CID 100523891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).