4-(1-methylsulfanylpropan-2-ylamino)-3-nitro-N-propan-2-ylbenzamide

C14H21N3O3S — CID 133311868

IUPAC4-(1-methylsulfanylpropan-2-ylamino)-3-nitro-N-propan-2-ylbenzamide
SMILESCSCC(C)Nc1ccc(C(=O)NC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3S/c1-9(2)15-14(18)11-5-6-12(13(7-11)17(19)20)16-10(3)8-21-4/h5-7,9-10,16H,8H2,1-4H3,(H,15,18)
InChIKeyFYYZNSQDZWMHOJ-UHFFFAOYSA-N
MW311.41 g/mol
LogP2.90
Rot. Bonds7

About 4-(1-methylsulfanylpropan-2-ylamino)-3-nitro-N-propan-2-ylbenzamide

4-(1-methylsulfanylpropan-2-ylamino)-3-nitro-N-propan-2-ylbenzamide (PubChem CID 133311868) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 4-(1-methylsulfanylpropan-2-ylamino)-3-nitro-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-(1-methylsulfanylpropan-2-ylamino)-3-nitro-N-propan-2-ylbenzamide
PubChem CID133311868
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name4-(1-methylsulfanylpropan-2-ylamino)-3-nitro-N-propan-2-ylbenzamide
SMILESCSCC(C)Nc1ccc(C(=O)NC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3S/c1-9(2)15-14(18)11-5-6-12(13(7-11)17(19)20)16-10(3)8-21-4/h5-7,9-10,16H,8H2,1-4H3,(H,15,18)
InChIKeyFYYZNSQDZWMHOJ-UHFFFAOYSA-N
XLogP2.90
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 52.90
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'}

Analyze 4-(1-methylsulfanylpropan-2-ylamino)-3-nitro-N-propan-2-ylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-methyl-4-(1-methylsulfanylpropan-2-ylamino)-3-nitrobenzamide
CID 115637675
4-chloro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide
CID 115636083
4-acetamido-3-nitro-N-propan-2-ylbenzamide
CID 596994
(2R)-3-methyl-2-[2-nitro-4-(propan-2-ylcarbamoyl)anilino]butanoic acid
CID 122050918
4-fluoro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide
CID 113238450
4-(1-methoxypropan-2-ylamino)-N-methyl-3-nitrobenzamide
CID 78977308
3-nitro-4-[1-(oxan-4-yl)ethylamino]-N-propan-2-ylbenzamide
CID 133366227
4-(4-hydroxybutan-2-ylamino)-N-methyl-3-nitrobenzamide
CID 78997172
N-ethyl-3-nitro-4-(pentan-2-ylamino)benzamide
CID 82990993
4-[(1-hydroxycyclobutyl)methylamino]-3-nitro-N-propan-2-ylbenzamide
CID 133329803
4-(difluoromethylsulfonyl)-N-(1-methylsulfanylpropan-2-yl)-2-nitroaniline
CID 133311900
N-butan-2-yl-4-methylsulfanyl-3-nitrobenzamide
CID 4807871

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylsulfanylpropan-2-ylamino)-3-nitro-N-propan-2-ylbenzamide?
The IUPAC name of 4-(1-methylsulfanylpropan-2-ylamino)-3-nitro-N-propan-2-ylbenzamide (CID 133311868) is 4-(1-methylsulfanylpropan-2-ylamino)-3-nitro-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-(1-methylsulfanylpropan-2-ylamino)-3-nitro-N-propan-2-ylbenzamide?
The canonical SMILES for 4-(1-methylsulfanylpropan-2-ylamino)-3-nitro-N-propan-2-ylbenzamide is CSCC(C)Nc1ccc(C(=O)NC(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 4-(1-methylsulfanylpropan-2-ylamino)-3-nitro-N-propan-2-ylbenzamide?
The InChIKey is FYYZNSQDZWMHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-9(2)15-14(18)11-5-6-12(13(7-11)17(19)20)16-10(3)8-21-4/h5-7,9-10,16H,8H2,1-4H3,(H,15,18).
What are the key properties of 4-(1-methylsulfanylpropan-2-ylamino)-3-nitro-N-propan-2-ylbenzamide?
4-(1-methylsulfanylpropan-2-ylamino)-3-nitro-N-propan-2-ylbenzamide has a molecular weight of 311.41 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylsulfanylpropan-2-ylamino)-3-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 133311868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).