(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-nitrophenyl)sulfonylamino]butanamide

C20H25N3O7S — CID 637135

IUPAC(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-nitrophenyl)sulfonylamino]butanamide
SMILESCC[C@@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C20H25N3O7S/c1-4-15(22-31(27,28)19-8-6-5-7-16(19)23(25)26)20(24)21-12-11-14-9-10-17(29-2)18(13-14)30-3/h5-10,13,15,22H,4,11-12H2,1-3H3,(H,21,24)/t15-/m1/s1
InChIKeyKLVDXOPDLRJZBC-OAHLLOKOSA-N
MW451.50 g/mol
LogP2.03
Rot. Bonds11

About (2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-nitrophenyl)sulfonylamino]butanamide

(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-nitrophenyl)sulfonylamino]butanamide (PubChem CID 637135) has the molecular formula C20H25N3O7S and a molecular weight of 451.50 g/mol. Its IUPAC name is (2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-nitrophenyl)sulfonylamino]butanamide.

Molecular Properties

Compound Name(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-nitrophenyl)sulfonylamino]butanamide
PubChem CID637135
Molecular FormulaC20H25N3O7S
Molecular Weight451.50 g/mol
Exact Mass451.14
IUPAC Name(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-nitrophenyl)sulfonylamino]butanamide
SMILESCC[C@@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C20H25N3O7S/c1-4-15(22-31(27,28)19-8-6-5-7-16(19)23(25)26)20(24)21-12-11-14-9-10-17(29-2)18(13-14)30-3/h5-10,13,15,22H,4,11-12H2,1-3H3,(H,21,24)/t15-/m1/s1
InChIKeyKLVDXOPDLRJZBC-OAHLLOKOSA-N
XLogP2.03
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 52.03
H-Bond Donors ≤ 52
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-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-nitrophenyl)sulfonylamino]butanamide
CID 22297596
N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-2-nitrobenzenesulfonamide
CID 3836632
2-[(5-chloro-2-ethoxyphenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide
CID 43890949
(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 28538195
methyl (2S)-3-naphthalen-2-yl-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]butanoyl]amino]propanoate
CID 25131825
3-(3,4-dimethoxyphenyl)-N-[2-(2-nitroanilino)ethyl]propanamide
CID 9278604
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-nitrobenzenesulfonamide
CID 90613499
2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-(2-phenylethyl)propanamide
CID 43870750
(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(methanesulfonamido)-3,3-dimethylbutanamide
CID 97069976
(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
CID 28543096
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-3-nitrobenzamide
CID 9392573
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenoxybutanamide
CID 2862617

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-nitrophenyl)sulfonylamino]butanamide?
The IUPAC name of (2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-nitrophenyl)sulfonylamino]butanamide (CID 637135) is (2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-nitrophenyl)sulfonylamino]butanamide.
What is the SMILES notation for (2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-nitrophenyl)sulfonylamino]butanamide?
The canonical SMILES for (2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-nitrophenyl)sulfonylamino]butanamide is CC[C@@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)NCCc1ccc(OC)c(OC)c1.
What is the InChIKey of (2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-nitrophenyl)sulfonylamino]butanamide?
The InChIKey is KLVDXOPDLRJZBC-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H25N3O7S/c1-4-15(22-31(27,28)19-8-6-5-7-16(19)23(25)26)20(24)21-12-11-14-9-10-17(29-2)18(13-14)30-3/h5-10,13,15,22H,4,11-12H2,1-3H3,(H,21,24)/t15-/m1/s1.
What are the key properties of (2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-nitrophenyl)sulfonylamino]butanamide?
(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-nitrophenyl)sulfonylamino]butanamide has a molecular weight of 451.50 g/mol, XLogP of 2.03, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-nitrophenyl)sulfonylamino]butanamide is sourced from PubChem (CID 637135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).