2-chloro-N-[(2S)-1-(2,2-dimethylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide

C14H19ClN4O4S — CID 9164071

IUPAC2-chloro-N-[(2S)-1-(2,2-dimethylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide
SMILESCSCC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)NN(C)C
InChIInChI=1S/C14H19ClN4O4S/c1-18(2)17-14(21)12(6-7-24-3)16-13(20)10-5-4-9(19(22)23)8-11(10)15/h4-5,8,12H,6-7H2,1-3H3,(H,16,20)(H,17,21)/t12-/m0/s1
InChIKeyPHZIMQVCQPKUDL-LBPRGKRZSA-N
MW374.85 g/mol
LogP1.69
Rot. Bonds8

About 2-chloro-N-[(2S)-1-(2,2-dimethylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide

2-chloro-N-[(2S)-1-(2,2-dimethylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide (PubChem CID 9164071) has the molecular formula C14H19ClN4O4S and a molecular weight of 374.85 g/mol. Its IUPAC name is 2-chloro-N-[(2S)-1-(2,2-dimethylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[(2S)-1-(2,2-dimethylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide
PubChem CID9164071
Molecular FormulaC14H19ClN4O4S
Molecular Weight374.85 g/mol
Exact Mass374.08
IUPAC Name2-chloro-N-[(2S)-1-(2,2-dimethylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide
SMILESCSCC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)NN(C)C
InChIInChI=1S/C14H19ClN4O4S/c1-18(2)17-14(21)12(6-7-24-3)16-13(20)10-5-4-9(19(22)23)8-11(10)15/h4-5,8,12H,6-7H2,1-3H3,(H,16,20)(H,17,21)/t12-/m0/s1
InChIKeyPHZIMQVCQPKUDL-LBPRGKRZSA-N
XLogP1.69
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 51.69
H-Bond Donors ≤ 52
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

(2R)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2468369
2-chloro-N-[(2R)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]-4-nitrobenzamide
CID 25384273
[(2R)-1-amino-1-oxopropan-2-yl] (2R)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982800
2-chloroprop-2-enyl 2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 43020961
phenacyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2092044
2-chloro-N-[(2R)-1-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 2571832
2-chloro-N-[4-methylsulfanyl-1-(3-nitroanilino)-1-oxobutan-2-yl]benzamide
CID 55347601
(2-amino-2-oxo-1-phenylethyl) 2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 43039996
[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 6216075
(4-nitrophenyl)methyl (2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2493644
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 98347321
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 98347320

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2S)-1-(2,2-dimethylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[(2S)-1-(2,2-dimethylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide (CID 9164071) is 2-chloro-N-[(2S)-1-(2,2-dimethylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[(2S)-1-(2,2-dimethylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[(2S)-1-(2,2-dimethylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide is CSCC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)NN(C)C.
What is the InChIKey of 2-chloro-N-[(2S)-1-(2,2-dimethylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide?
The InChIKey is PHZIMQVCQPKUDL-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19ClN4O4S/c1-18(2)17-14(21)12(6-7-24-3)16-13(20)10-5-4-9(19(22)23)8-11(10)15/h4-5,8,12H,6-7H2,1-3H3,(H,16,20)(H,17,21)/t12-/m0/s1.
What are the key properties of 2-chloro-N-[(2S)-1-(2,2-dimethylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide?
2-chloro-N-[(2S)-1-(2,2-dimethylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide has a molecular weight of 374.85 g/mol, XLogP of 1.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2S)-1-(2,2-dimethylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 9164071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).