2-methoxy-N-[(2S)-3-methyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide

C22H28N4O7S — CID 55934804

IUPAC2-methoxy-N-[(2S)-3-methyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide
SMILESCOc1ccccc1C(=O)N[C@H](C(=O)NCCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C22H28N4O7S/c1-14(2)20(25-21(27)16-7-5-6-8-19(16)33-3)22(28)24-12-11-23-17-10-9-15(34(4,31)32)13-18(17)26(29)30/h5-10,13-14,20,23H,11-12H2,1-4H3,(H,24,28)(H,25,27)/t20-/m0/s1
InChIKeyQFIIAUXXESJONS-FQEVSTJZSA-N
MW492.55 g/mol
LogP1.99
Rot. Bonds11

About 2-methoxy-N-[(2S)-3-methyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide

2-methoxy-N-[(2S)-3-methyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide (PubChem CID 55934804) has the molecular formula C22H28N4O7S and a molecular weight of 492.55 g/mol. Its IUPAC name is 2-methoxy-N-[(2S)-3-methyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-methoxy-N-[(2S)-3-methyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide
PubChem CID55934804
Molecular FormulaC22H28N4O7S
Molecular Weight492.55 g/mol
Exact Mass492.17
IUPAC Name2-methoxy-N-[(2S)-3-methyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide
SMILESCOc1ccccc1C(=O)N[C@H](C(=O)NCCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C22H28N4O7S/c1-14(2)20(25-21(27)16-7-5-6-8-19(16)33-3)22(28)24-12-11-23-17-10-9-15(34(4,31)32)13-18(17)26(29)30/h5-10,13-14,20,23H,11-12H2,1-4H3,(H,24,28)(H,25,27)/t20-/m0/s1
InChIKeyQFIIAUXXESJONS-FQEVSTJZSA-N
XLogP1.99
TPSA156.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[(2S)-3-methyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-methoxy-N-[(2S)-3-methyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide (CID 55934804) is 2-methoxy-N-[(2S)-3-methyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-methoxy-N-[(2S)-3-methyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-methoxy-N-[(2S)-3-methyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide is COc1ccccc1C(=O)N[C@H](C(=O)NCCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])C(C)C.
What is the InChIKey of 2-methoxy-N-[(2S)-3-methyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide?
The InChIKey is QFIIAUXXESJONS-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H28N4O7S/c1-14(2)20(25-21(27)16-7-5-6-8-19(16)33-3)22(28)24-12-11-23-17-10-9-15(34(4,31)32)13-18(17)26(29)30/h5-10,13-14,20,23H,11-12H2,1-4H3,(H,24,28)(H,25,27)/t20-/m0/s1.
What are the key properties of 2-methoxy-N-[(2S)-3-methyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide?
2-methoxy-N-[(2S)-3-methyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide has a molecular weight of 492.55 g/mol, XLogP of 1.99, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[(2S)-3-methyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 55934804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).