N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-N-(2-methylpropyl)-3-nitrobenzamide

C16H22N2O5S — CID 7259814

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-N-(2-methylpropyl)-3-nitrobenzamide
SMILESCc1ccc(C(=O)N(CC(C)C)[C@@H]2CCS(=O)(=O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H22N2O5S/c1-11(2)9-17(14-6-7-24(22,23)10-14)16(19)13-5-4-12(3)15(8-13)18(20)21/h4-5,8,11,14H,6-7,9-10H2,1-3H3/t14-/m1/s1
InChIKeyFEAFGZHPUJZBIP-CQSZACIVSA-N
MW354.43 g/mol
LogP2.19
Rot. Bonds5

About N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-N-(2-methylpropyl)-3-nitrobenzamide

N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-N-(2-methylpropyl)-3-nitrobenzamide (PubChem CID 7259814) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-N-(2-methylpropyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-N-(2-methylpropyl)-3-nitrobenzamide
PubChem CID7259814
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-N-(2-methylpropyl)-3-nitrobenzamide
SMILESCc1ccc(C(=O)N(CC(C)C)[C@@H]2CCS(=O)(=O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H22N2O5S/c1-11(2)9-17(14-6-7-24(22,23)10-14)16(19)13-5-4-12(3)15(8-13)18(20)21/h4-5,8,11,14H,6-7,9-10H2,1-3H3/t14-/m1/s1
InChIKeyFEAFGZHPUJZBIP-CQSZACIVSA-N
XLogP2.19
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 52.19
H-Bond Donors ≤ 50
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 N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-N-(2-methylpropyl)-3-nitrobenzamide 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

[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 40834653
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 2628563
4-amino-N-cyclopropyl-N-(2-methylpropyl)-3-nitrobenzamide
CID 62159538
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)benzamide
CID 18573583
4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-3-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 41019642
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-4-phenylbenzamide
CID 41076102
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-4-(trifluoromethoxy)benzamide
CID 8001866
4-methyl-N,N-bis(3-methylbutyl)-3-nitrobenzamide
CID 60520289
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzamide
CID 7259541
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 8887072
3-O-[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 3888411
4-chloro-N-(1,1-dioxothiolan-3-yl)-3-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 3366238

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-N-(2-methylpropyl)-3-nitrobenzamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-N-(2-methylpropyl)-3-nitrobenzamide (CID 7259814) is N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-N-(2-methylpropyl)-3-nitrobenzamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-N-(2-methylpropyl)-3-nitrobenzamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-N-(2-methylpropyl)-3-nitrobenzamide is Cc1ccc(C(=O)N(CC(C)C)[C@@H]2CCS(=O)(=O)C2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-N-(2-methylpropyl)-3-nitrobenzamide?
The InChIKey is FEAFGZHPUJZBIP-CQSZACIVSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-11(2)9-17(14-6-7-24(22,23)10-14)16(19)13-5-4-12(3)15(8-13)18(20)21/h4-5,8,11,14H,6-7,9-10H2,1-3H3/t14-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-N-(2-methylpropyl)-3-nitrobenzamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-N-(2-methylpropyl)-3-nitrobenzamide has a molecular weight of 354.43 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-N-(2-methylpropyl)-3-nitrobenzamide is sourced from PubChem (CID 7259814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).