2-[(4-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide

C22H28N4O7S — CID 132678804

IUPAC2-[(4-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O
InChIInChI=1S/C22H28N4O7S/c1-15-6-9-18(26(29)30)12-20(15)25(34(5,31)32)14-21(27)24(16(2)22(28)23-3)13-17-7-10-19(33-4)11-8-17/h6-12,16H,13-14H2,1-5H3,(H,23,28)
InChIKeyOLTUBQBCNBWDHK-UHFFFAOYSA-N
MW492.55 g/mol
LogP1.84
Rot. Bonds10

About 2-[(4-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide

2-[(4-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide (PubChem CID 132678804) has the molecular formula C22H28N4O7S and a molecular weight of 492.55 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide
PubChem CID132678804
Molecular FormulaC22H28N4O7S
Molecular Weight492.55 g/mol
Exact Mass492.17
IUPAC Name2-[(4-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O
InChIInChI=1S/C22H28N4O7S/c1-15-6-9-18(26(29)30)12-20(15)25(34(5,31)32)14-21(27)24(16(2)22(28)23-3)13-17-7-10-19(33-4)11-8-17/h6-12,16H,13-14H2,1-5H3,(H,23,28)
InChIKeyOLTUBQBCNBWDHK-UHFFFAOYSA-N
XLogP1.84
TPSA139.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 51.84
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-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide
CID 132679540
(2S)-2-[benzyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide
CID 100565090
2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 132681324
N-ethyl-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132678536
(2R)-2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125047683
2-[benzyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 132678529
(2R)-N-[(2R)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide
CID 100605317
2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide
CID 132687404
2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 132677377
(2R)-2-[(4-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-tert-butylpropanamide
CID 125099538
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide
CID 125097374
(2R)-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125055159

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide?
The IUPAC name of 2-[(4-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide (CID 132678804) is 2-[(4-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide is CNC(=O)C(C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide?
The InChIKey is OLTUBQBCNBWDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O7S/c1-15-6-9-18(26(29)30)12-20(15)25(34(5,31)32)14-21(27)24(16(2)22(28)23-3)13-17-7-10-19(33-4)11-8-17/h6-12,16H,13-14H2,1-5H3,(H,23,28).
What are the key properties of 2-[(4-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide?
2-[(4-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide has a molecular weight of 492.55 g/mol, XLogP of 1.84, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide is sourced from PubChem (CID 132678804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).