4-[2-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide

C15H22N4O4S — CID 119605659

IUPAC4-[2-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESCC(C)C(C)(CN)NC(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H22N4O4S/c1-9(2)15(3,8-16)18-13(20)7-24-12-5-4-10(14(17)21)6-11(12)19(22)23/h4-6,9H,7-8,16H2,1-3H3,(H2,17,21)(H,18,20)
InChIKeyBNCLVLRBIVAWIJ-UHFFFAOYSA-N
MW354.43 g/mol
LogP1.28
Rot. Bonds8

About 4-[2-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide

4-[2-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide (PubChem CID 119605659) has the molecular formula C15H22N4O4S and a molecular weight of 354.43 g/mol. Its IUPAC name is 4-[2-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[2-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
PubChem CID119605659
Molecular FormulaC15H22N4O4S
Molecular Weight354.43 g/mol
Exact Mass354.14
IUPAC Name4-[2-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESCC(C)C(C)(CN)NC(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H22N4O4S/c1-9(2)15(3,8-16)18-13(20)7-24-12-5-4-10(14(17)21)6-11(12)19(22)23/h4-6,9H,7-8,16H2,1-3H3,(H2,17,21)(H,18,20)
InChIKeyBNCLVLRBIVAWIJ-UHFFFAOYSA-N
XLogP1.28
TPSA141.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

4-[2-[(1-hydroxy-2-methylbutan-2-yl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 75392240
4-[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26456976
4-[2-(4-tert-butylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26102983
4-[2-(2-aminoethylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride
CID 119382164
4-(2-anilino-2-oxoethyl)sulfanyl-3-nitrobenzamide
CID 26913557
3-nitro-4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzamide
CID 43025503
4-[2-[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 86948999
4-[2-[2-(ethylamino)ethylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 119504819
2-[[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]amino]-3-methylpentanoic acid
CID 119212178
4-[2-(benzylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 4844598
4-[2-[4-[2-(methylamino)-2-oxoethyl]anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 43059907
4-[2-(2-ethylsulfonylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 55613668

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The IUPAC name of 4-[2-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide (CID 119605659) is 4-[2-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide.
What is the SMILES notation for 4-[2-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The canonical SMILES for 4-[2-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide is CC(C)C(C)(CN)NC(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[2-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The InChIKey is BNCLVLRBIVAWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O4S/c1-9(2)15(3,8-16)18-13(20)7-24-12-5-4-10(14(17)21)6-11(12)19(22)23/h4-6,9H,7-8,16H2,1-3H3,(H2,17,21)(H,18,20).
What are the key properties of 4-[2-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
4-[2-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide has a molecular weight of 354.43 g/mol, XLogP of 1.28, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide is sourced from PubChem (CID 119605659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).