N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide

C21H27N3O7S — CID 133202570

IUPACN-[1-(2,5-dimethoxyphenyl)ethyl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide
SMILESCOc1ccc(OC)c(C(C)NC(=O)CCCN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)c1
InChIInChI=1S/C21H27N3O7S/c1-15(19-14-18(30-2)10-11-20(19)31-3)22-21(25)9-6-12-23(32(4,28)29)16-7-5-8-17(13-16)24(26)27/h5,7-8,10-11,13-15H,6,9,12H2,1-4H3,(H,22,25)
InChIKeyDCXJZNCXBIBRCY-UHFFFAOYSA-N
MW465.53 g/mol
LogP3.04
Rot. Bonds11

About N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide

N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide (PubChem CID 133202570) has the molecular formula C21H27N3O7S and a molecular weight of 465.53 g/mol. Its IUPAC name is N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide.

Molecular Properties

Compound NameN-[1-(2,5-dimethoxyphenyl)ethyl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide
PubChem CID133202570
Molecular FormulaC21H27N3O7S
Molecular Weight465.53 g/mol
Exact Mass465.16
IUPAC NameN-[1-(2,5-dimethoxyphenyl)ethyl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide
SMILESCOc1ccc(OC)c(C(C)NC(=O)CCCN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)c1
InChIInChI=1S/C21H27N3O7S/c1-15(19-14-18(30-2)10-11-20(19)31-3)22-21(25)9-6-12-23(32(4,28)29)16-7-5-8-17(13-16)24(26)27/h5,7-8,10-11,13-15H,6,9,12H2,1-4H3,(H,22,25)
InChIKeyDCXJZNCXBIBRCY-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-[1-(2,5-dimethoxyphenyl)ethyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 133160548
4-(3-chloro-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]butanamide
CID 133163003
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 133210923
4-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[1-(2-methoxyphenyl)ethyl]butanamide
CID 133202122
N-[(2R)-3-methylbutan-2-yl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 100571535
N-[1-(4-fluorophenyl)ethyl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132667262
4-(3-methoxy-N-methylsulfonylanilino)-N-propan-2-ylbutanamide
CID 53288264
4-(4-methoxy-N-methylsulfonylanilino)-N-[1-(2-methylphenyl)ethyl]butanamide
CID 133230757
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]butanamide
CID 100634573
N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 125087150
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 9291000
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(2-methoxy-N-methylsulfonylanilino)acetamide
CID 100766570

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide?
The IUPAC name of N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide (CID 133202570) is N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide.
What is the SMILES notation for N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide?
The canonical SMILES for N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide is COc1ccc(OC)c(C(C)NC(=O)CCCN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)c1.
What is the InChIKey of N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide?
The InChIKey is DCXJZNCXBIBRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O7S/c1-15(19-14-18(30-2)10-11-20(19)31-3)22-21(25)9-6-12-23(32(4,28)29)16-7-5-8-17(13-16)24(26)27/h5,7-8,10-11,13-15H,6,9,12H2,1-4H3,(H,22,25).
What are the key properties of N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide?
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(N-methylsulfonyl-3-nitroanilino)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 N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide is sourced from PubChem (CID 133202570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).