2-chloro-N-[(2R)-3-methyl-1-[methyl(thiophen-3-ylmethyl)amino]-1-oxobutan-2-yl]-4-nitrobenzamide

C18H20ClN3O4S — CID 51923694

IUPAC2-chloro-N-[(2R)-3-methyl-1-[methyl(thiophen-3-ylmethyl)amino]-1-oxobutan-2-yl]-4-nitrobenzamide
SMILESCC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)N(C)Cc1ccsc1
InChIInChI=1S/C18H20ClN3O4S/c1-11(2)16(18(24)21(3)9-12-6-7-27-10-12)20-17(23)14-5-4-13(22(25)26)8-15(14)19/h4-8,10-11,16H,9H2,1-3H3,(H,20,23)/t16-/m1/s1
InChIKeyTYIBRHYNRVLVPV-MRXNPFEDSA-N
MW409.90 g/mol
LogP3.72
Rot. Bonds7

About 2-chloro-N-[(2R)-3-methyl-1-[methyl(thiophen-3-ylmethyl)amino]-1-oxobutan-2-yl]-4-nitrobenzamide

2-chloro-N-[(2R)-3-methyl-1-[methyl(thiophen-3-ylmethyl)amino]-1-oxobutan-2-yl]-4-nitrobenzamide (PubChem CID 51923694) has the molecular formula C18H20ClN3O4S and a molecular weight of 409.90 g/mol. Its IUPAC name is 2-chloro-N-[(2R)-3-methyl-1-[methyl(thiophen-3-ylmethyl)amino]-1-oxobutan-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[(2R)-3-methyl-1-[methyl(thiophen-3-ylmethyl)amino]-1-oxobutan-2-yl]-4-nitrobenzamide
PubChem CID51923694
Molecular FormulaC18H20ClN3O4S
Molecular Weight409.90 g/mol
Exact Mass409.09
IUPAC Name2-chloro-N-[(2R)-3-methyl-1-[methyl(thiophen-3-ylmethyl)amino]-1-oxobutan-2-yl]-4-nitrobenzamide
SMILESCC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)N(C)Cc1ccsc1
InChIInChI=1S/C18H20ClN3O4S/c1-11(2)16(18(24)21(3)9-12-6-7-27-10-12)20-17(23)14-5-4-13(22(25)26)8-15(14)19/h4-8,10-11,16H,9H2,1-3H3,(H,20,23)/t16-/m1/s1
InChIKeyTYIBRHYNRVLVPV-MRXNPFEDSA-N
XLogP3.72
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.90
LogP ≤ 53.72
H-Bond Donors ≤ 51
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

2-chloro-N-[1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 51148969
2-chloro-N-methyl-5-nitro-N-(thiophen-3-ylmethyl)benzamide
CID 43396643
2-chloro-N-[(2S)-1-[ethyl-[(3-fluorophenyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 55942605
2-methyl-N-[(2S)-3-methyl-1-[methyl(thiophen-3-ylmethyl)amino]-1-oxobutan-2-yl]benzamide
CID 31445121
2-chloro-N-[1-(dimethylamino)-1-oxopropan-2-yl]-4-nitrobenzamide
CID 47148658
(2R)-2-acetamido-N-[(2-chloro-5-nitrophenyl)methyl]-N,3-dimethylbutanamide
CID 51481363
(2S)-2-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid
CID 119238125
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-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxybutanoic acid
CID 43238714
N-[1-(3-aminopropylamino)-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide;hydrochloride
CID 119407661
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 55926918
N-[1-(3-aminobutylamino)-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide;hydrochloride
CID 119498130

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2R)-3-methyl-1-[methyl(thiophen-3-ylmethyl)amino]-1-oxobutan-2-yl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[(2R)-3-methyl-1-[methyl(thiophen-3-ylmethyl)amino]-1-oxobutan-2-yl]-4-nitrobenzamide (CID 51923694) is 2-chloro-N-[(2R)-3-methyl-1-[methyl(thiophen-3-ylmethyl)amino]-1-oxobutan-2-yl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[(2R)-3-methyl-1-[methyl(thiophen-3-ylmethyl)amino]-1-oxobutan-2-yl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[(2R)-3-methyl-1-[methyl(thiophen-3-ylmethyl)amino]-1-oxobutan-2-yl]-4-nitrobenzamide is CC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)N(C)Cc1ccsc1.
What is the InChIKey of 2-chloro-N-[(2R)-3-methyl-1-[methyl(thiophen-3-ylmethyl)amino]-1-oxobutan-2-yl]-4-nitrobenzamide?
The InChIKey is TYIBRHYNRVLVPV-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H20ClN3O4S/c1-11(2)16(18(24)21(3)9-12-6-7-27-10-12)20-17(23)14-5-4-13(22(25)26)8-15(14)19/h4-8,10-11,16H,9H2,1-3H3,(H,20,23)/t16-/m1/s1.
What are the key properties of 2-chloro-N-[(2R)-3-methyl-1-[methyl(thiophen-3-ylmethyl)amino]-1-oxobutan-2-yl]-4-nitrobenzamide?
2-chloro-N-[(2R)-3-methyl-1-[methyl(thiophen-3-ylmethyl)amino]-1-oxobutan-2-yl]-4-nitrobenzamide has a molecular weight of 409.90 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2R)-3-methyl-1-[methyl(thiophen-3-ylmethyl)amino]-1-oxobutan-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 51923694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).