4-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[1-(2-methoxyphenyl)ethyl]butanamide

C21H27N3O7S — CID 133202122

IUPAC4-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[1-(2-methoxyphenyl)ethyl]butanamide
SMILESCOc1ccccc1C(C)NC(=O)CCCN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O
InChIInChI=1S/C21H27N3O7S/c1-15(17-8-5-6-9-19(17)30-2)22-21(25)10-7-13-23(32(4,28)29)18-14-16(24(26)27)11-12-20(18)31-3/h5-6,8-9,11-12,14-15H,7,10,13H2,1-4H3,(H,22,25)
InChIKeySXGVHDCXBGOEOD-UHFFFAOYSA-N
MW465.53 g/mol
LogP3.04
Rot. Bonds11

About 4-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[1-(2-methoxyphenyl)ethyl]butanamide

4-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[1-(2-methoxyphenyl)ethyl]butanamide (PubChem CID 133202122) has the molecular formula C21H27N3O7S and a molecular weight of 465.53 g/mol. Its IUPAC name is 4-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[1-(2-methoxyphenyl)ethyl]butanamide.

Molecular Properties

Compound Name4-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[1-(2-methoxyphenyl)ethyl]butanamide
PubChem CID133202122
Molecular FormulaC21H27N3O7S
Molecular Weight465.53 g/mol
Exact Mass465.16
IUPAC Name4-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[1-(2-methoxyphenyl)ethyl]butanamide
SMILESCOc1ccccc1C(C)NC(=O)CCCN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O
InChIInChI=1S/C21H27N3O7S/c1-15(17-8-5-6-9-19(17)30-2)22-21(25)10-7-13-23(32(4,28)29)18-14-16(24(26)27)11-12-20(18)31-3/h5-6,8-9,11-12,14-15H,7,10,13H2,1-4H3,(H,22,25)
InChIKeySXGVHDCXBGOEOD-UHFFFAOYSA-N
XLogP3.04
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 53.04
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

N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(2-methoxy-N-methylsulfonyl-5-nitroanilino)butanamide
CID 125083696
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 133210923
N-[1-(2-methoxyphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 133265347
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 133202570
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]butanamide
CID 100634573
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]butanamide
CID 100504476
4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[1-(2-methoxyphenyl)ethyl]butanamide
CID 133187595
N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 99132883
4-(2-methoxy-N-methylsulfonylanilino)-N-(1-phenylethyl)butanamide
CID 132659275
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-propan-2-ylacetamide
CID 5000921
N-[1-(2,4-dimethylphenyl)ethyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide
CID 43898624
N-[1-(4-fluorophenyl)ethyl]-4-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
CID 132671348

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[1-(2-methoxyphenyl)ethyl]butanamide?
The IUPAC name of 4-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[1-(2-methoxyphenyl)ethyl]butanamide (CID 133202122) is 4-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[1-(2-methoxyphenyl)ethyl]butanamide.
What is the SMILES notation for 4-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[1-(2-methoxyphenyl)ethyl]butanamide?
The canonical SMILES for 4-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[1-(2-methoxyphenyl)ethyl]butanamide is COc1ccccc1C(C)NC(=O)CCCN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O.
What is the InChIKey of 4-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[1-(2-methoxyphenyl)ethyl]butanamide?
The InChIKey is SXGVHDCXBGOEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O7S/c1-15(17-8-5-6-9-19(17)30-2)22-21(25)10-7-13-23(32(4,28)29)18-14-16(24(26)27)11-12-20(18)31-3/h5-6,8-9,11-12,14-15H,7,10,13H2,1-4H3,(H,22,25).
What are the key properties of 4-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[1-(2-methoxyphenyl)ethyl]butanamide?
4-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[1-(2-methoxyphenyl)ethyl]butanamide has a molecular weight of 465.53 g/mol, XLogP of 3.04, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[1-(2-methoxyphenyl)ethyl]butanamide is sourced from PubChem (CID 133202122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).