4-[2-(4-tert-butylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide

C19H21N3O4S — CID 26102983

IUPAC4-[2-(4-tert-butylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESCC(C)(C)c1ccc(NC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H21N3O4S/c1-19(2,3)13-5-7-14(8-6-13)21-17(23)11-27-16-9-4-12(18(20)24)10-15(16)22(25)26/h4-10H,11H2,1-3H3,(H2,20,24)(H,21,23)
InChIKeyJEWGYFQQACRBKE-UHFFFAOYSA-N
MW387.46 g/mol
LogP3.72
Rot. Bonds6

About 4-[2-(4-tert-butylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide

4-[2-(4-tert-butylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide (PubChem CID 26102983) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is 4-[2-(4-tert-butylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[2-(4-tert-butylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
PubChem CID26102983
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name4-[2-(4-tert-butylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESCC(C)(C)c1ccc(NC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H21N3O4S/c1-19(2,3)13-5-7-14(8-6-13)21-17(23)11-27-16-9-4-12(18(20)24)10-15(16)22(25)26/h4-10H,11H2,1-3H3,(H2,20,24)(H,21,23)
InChIKeyJEWGYFQQACRBKE-UHFFFAOYSA-N
XLogP3.72
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.72
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

3-nitro-4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzamide
CID 43025503
4-(2-anilino-2-oxoethyl)sulfanyl-3-nitrobenzamide
CID 26913557
4-[2-[4-[2-(methylamino)-2-oxoethyl]anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 43059907
4-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 16796890
4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26087348
4-[2-(3-carbamoyl-4-chloroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 30806223
4-[2-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 119605659
4-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26086457
4-[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26456976
4-[2-[(1-hydroxy-2-methylbutan-2-yl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 75392240
4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26908207
4-[2-[3-(methoxymethyl)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 55592079

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-tert-butylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The IUPAC name of 4-[2-(4-tert-butylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide (CID 26102983) is 4-[2-(4-tert-butylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide.
What is the SMILES notation for 4-[2-(4-tert-butylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The canonical SMILES for 4-[2-(4-tert-butylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide is CC(C)(C)c1ccc(NC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[2-(4-tert-butylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The InChIKey is JEWGYFQQACRBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-19(2,3)13-5-7-14(8-6-13)21-17(23)11-27-16-9-4-12(18(20)24)10-15(16)22(25)26/h4-10H,11H2,1-3H3,(H2,20,24)(H,21,23).
What are the key properties of 4-[2-(4-tert-butylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide?
4-[2-(4-tert-butylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide has a molecular weight of 387.46 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-tert-butylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide is sourced from PubChem (CID 26102983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).