3,3-dimethyl-N-[4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylphenyl]butanamide

C20H23N3O4S — CID 19631057

IUPAC3,3-dimethyl-N-[4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylphenyl]butanamide
SMILESCC(C)(C)CC(=O)Nc1ccc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H23N3O4S/c1-20(2,3)12-18(24)21-15-6-10-17(11-7-15)28-13-19(25)22-14-4-8-16(9-5-14)23(26)27/h4-11H,12-13H2,1-3H3,(H,21,24)(H,22,25)
InChIKeyPAPQJUVJAUCSBG-UHFFFAOYSA-N
MW401.49 g/mol
LogP4.70
Rot. Bonds7

About 3,3-dimethyl-N-[4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylphenyl]butanamide

3,3-dimethyl-N-[4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylphenyl]butanamide (PubChem CID 19631057) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is 3,3-dimethyl-N-[4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylphenyl]butanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-[4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylphenyl]butanamide
PubChem CID19631057
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name3,3-dimethyl-N-[4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylphenyl]butanamide
SMILESCC(C)(C)CC(=O)Nc1ccc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H23N3O4S/c1-20(2,3)12-18(24)21-15-6-10-17(11-7-15)28-13-19(25)22-14-4-8-16(9-5-14)23(26)27/h4-11H,12-13H2,1-3H3,(H,21,24)(H,22,25)
InChIKeyPAPQJUVJAUCSBG-UHFFFAOYSA-N
XLogP4.70
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]phenyl]propanamide
CID 55788390
2-(4-hydroxyphenyl)sulfanyl-N-(4-nitrophenyl)acetamide
CID 61032368
N-(4-nitrophenyl)-2-phenylsulfanylacetamide
CID 3879245
N-[4-[2-(4-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 19630200
N-[4-[2-(4-bromoanilino)-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 22780247
N-[4-(4-nitrophenyl)sulfanylphenyl]-2-phenylsulfanylacetamide
CID 1317844
2-(4-nitrophenyl)sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2083460
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 30857592
N-[4-methyl-3-(methylsulfamoyl)phenyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 9107095
N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 55810922
N-[4-(2-methoxyphenoxy)phenyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 24529878
N-(3-chloro-4-fluorophenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 3354300

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylphenyl]butanamide?
The IUPAC name of 3,3-dimethyl-N-[4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylphenyl]butanamide (CID 19631057) is 3,3-dimethyl-N-[4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylphenyl]butanamide.
What is the SMILES notation for 3,3-dimethyl-N-[4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylphenyl]butanamide?
The canonical SMILES for 3,3-dimethyl-N-[4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylphenyl]butanamide is CC(C)(C)CC(=O)Nc1ccc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 3,3-dimethyl-N-[4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylphenyl]butanamide?
The InChIKey is PAPQJUVJAUCSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-20(2,3)12-18(24)21-15-6-10-17(11-7-15)28-13-19(25)22-14-4-8-16(9-5-14)23(26)27/h4-11H,12-13H2,1-3H3,(H,21,24)(H,22,25).
What are the key properties of 3,3-dimethyl-N-[4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylphenyl]butanamide?
3,3-dimethyl-N-[4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylphenyl]butanamide has a molecular weight of 401.49 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylphenyl]butanamide is sourced from PubChem (CID 19631057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).