N-[(2R)-butan-2-yl]-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide

C20H25N3O7S — CID 40631968

IUPACN-[(2R)-butan-2-yl]-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide
SMILESCC[C@@H](C)NC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H25N3O7S/c1-5-14(2)21-20(24)13-22(16-11-10-15(29-3)12-18(16)30-4)31(27,28)19-9-7-6-8-17(19)23(25)26/h6-12,14H,5,13H2,1-4H3,(H,21,24)/t14-/m1/s1
InChIKeyRZVGUUHYPNMMRN-CQSZACIVSA-N
MW451.50 g/mol
LogP2.72
Rot. Bonds10

About N-[(2R)-butan-2-yl]-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide

N-[(2R)-butan-2-yl]-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide (PubChem CID 40631968) has the molecular formula C20H25N3O7S and a molecular weight of 451.50 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide
PubChem CID40631968
Molecular FormulaC20H25N3O7S
Molecular Weight451.50 g/mol
Exact Mass451.14
IUPAC NameN-[(2R)-butan-2-yl]-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide
SMILESCC[C@@H](C)NC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H25N3O7S/c1-5-14(2)21-20(24)13-22(16-11-10-15(29-3)12-18(16)30-4)31(27,28)19-9-7-6-8-17(19)23(25)26/h6-12,14H,5,13H2,1-4H3,(H,21,24)/t14-/m1/s1
InChIKeyRZVGUUHYPNMMRN-CQSZACIVSA-N
XLogP2.72
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 52.72
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-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-[2-[[2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetyl]amino]propyl]acetamide
CID 43891798
2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-[2-[[2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetyl]amino]ethyl]acetamide
CID 43891797
methyl 2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 997555
N-(2-tert-butylsulfanylethyl)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 3467263
N-benzyl-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 997499
2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-(4-methylphenyl)acetamide
CID 997549
N-(4-bromophenyl)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 43891779
N-(2-benzylsulfanylethyl)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 51345114
2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 43879345
2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-(furan-2-ylmethyl)acetamide
CID 1117129
N-(cyclohexylideneamino)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 28588789
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 51345118

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[(2R)-butan-2-yl]-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide (CID 40631968) is N-[(2R)-butan-2-yl]-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide is CC[C@@H](C)NC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(2R)-butan-2-yl]-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide?
The InChIKey is RZVGUUHYPNMMRN-CQSZACIVSA-N. The full InChI is InChI=1S/C20H25N3O7S/c1-5-14(2)21-20(24)13-22(16-11-10-15(29-3)12-18(16)30-4)31(27,28)19-9-7-6-8-17(19)23(25)26/h6-12,14H,5,13H2,1-4H3,(H,21,24)/t14-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide?
N-[(2R)-butan-2-yl]-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide has a molecular weight of 451.50 g/mol, XLogP of 2.72, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 40631968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).