(2S)-2-[benzyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide

C21H26N4O7S — CID 100565090

IUPAC(2S)-2-[benzyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O
InChIInChI=1S/C21H26N4O7S/c1-15(21(27)22-2)23(13-16-8-6-5-7-9-16)20(26)14-24(33(4,30)31)18-12-17(25(28)29)10-11-19(18)32-3/h5-12,15H,13-14H2,1-4H3,(H,22,27)/t15-/m0/s1
InChIKeyDDTUPODBJUPVTE-HNNXBMFYSA-N
MW478.53 g/mol
LogP1.53
Rot. Bonds10

About (2S)-2-[benzyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide

(2S)-2-[benzyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide (PubChem CID 100565090) has the molecular formula C21H26N4O7S and a molecular weight of 478.53 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-[benzyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide
PubChem CID100565090
Molecular FormulaC21H26N4O7S
Molecular Weight478.53 g/mol
Exact Mass478.15
IUPAC Name(2S)-2-[benzyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O
InChIInChI=1S/C21H26N4O7S/c1-15(21(27)22-2)23(13-16-8-6-5-7-9-16)20(26)14-24(33(4,30)31)18-12-17(25(28)29)10-11-19(18)32-3/h5-12,15H,13-14H2,1-4H3,(H,22,27)/t15-/m0/s1
InChIKeyDDTUPODBJUPVTE-HNNXBMFYSA-N
XLogP1.53
TPSA139.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[benzyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-ethylpropanamide
CID 132678806
2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide
CID 132679540
2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide
CID 132687404
(2S)-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100687918
(2R)-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125055159
2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132682926
2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132682925
(2R)-2-[benzyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100647356
2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 132682923
2-[(4-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide
CID 132678804
2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133192195
(2S)-2-[(3-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100705130

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide?
The IUPAC name of (2S)-2-[benzyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide (CID 100565090) is (2S)-2-[benzyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide.
What is the SMILES notation for (2S)-2-[benzyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide?
The canonical SMILES for (2S)-2-[benzyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide is CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[benzyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide?
The InChIKey is DDTUPODBJUPVTE-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26N4O7S/c1-15(21(27)22-2)23(13-16-8-6-5-7-9-16)20(26)14-24(33(4,30)31)18-12-17(25(28)29)10-11-19(18)32-3/h5-12,15H,13-14H2,1-4H3,(H,22,27)/t15-/m0/s1.
What are the key properties of (2S)-2-[benzyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide?
(2S)-2-[benzyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide has a molecular weight of 478.53 g/mol, XLogP of 1.53, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide is sourced from PubChem (CID 100565090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).