2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

C15H20ClN3O5S — CID 24682203

IUPAC2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(CC(=O)N(C)C1CCS(=O)(=O)C1)Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H20ClN3O5S/c1-17(8-11-7-12(19(21)22)3-4-14(11)16)9-15(20)18(2)13-5-6-25(23,24)10-13/h3-4,7,13H,5-6,8-10H2,1-2H3
InChIKeyBDQLVUNBCNIAQU-UHFFFAOYSA-N
MW389.86 g/mol
LogP1.33
Rot. Bonds6

About 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (PubChem CID 24682203) has the molecular formula C15H20ClN3O5S and a molecular weight of 389.86 g/mol. Its IUPAC name is 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
PubChem CID24682203
Molecular FormulaC15H20ClN3O5S
Molecular Weight389.86 g/mol
Exact Mass389.08
IUPAC Name2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(CC(=O)N(C)C1CCS(=O)(=O)C1)Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H20ClN3O5S/c1-17(8-11-7-12(19(21)22)3-4-14(11)16)9-15(20)18(2)13-5-6-25(23,24)10-13/h3-4,7,13H,5-6,8-10H2,1-2H3
InChIKeyBDQLVUNBCNIAQU-UHFFFAOYSA-N
XLogP1.33
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 51.33
H-Bond Donors ≤ 50
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'}

Analyze 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide 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-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-dimethylacetamide
CID 43216548
3-(2-chloro-5-nitrophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylthiourea
CID 7504102
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-diethylacetamide
CID 60704014
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-4-nitrobenzamide
CID 7064223
2-[acetyl-[(2-chlorophenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 113162563
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(5-nitro-2-oxo-1-pyridinyl)acetamide
CID 7489364
3-(2-chloro-5-nitrophenyl)-1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea
CID 9284009
N-[(2-chloro-5-nitrophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
CID 61058268
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]ethanol
CID 60960383
2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-4-nitro-N-propylbenzamide
CID 8501608
2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 51238233
1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890259

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The IUPAC name of 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (CID 24682203) is 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.
What is the SMILES notation for 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The canonical SMILES for 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is CN(CC(=O)N(C)C1CCS(=O)(=O)C1)Cc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The InChIKey is BDQLVUNBCNIAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O5S/c1-17(8-11-7-12(19(21)22)3-4-14(11)16)9-15(20)18(2)13-5-6-25(23,24)10-13/h3-4,7,13H,5-6,8-10H2,1-2H3.
What are the key properties of 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide has a molecular weight of 389.86 g/mol, XLogP of 1.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is sourced from PubChem (CID 24682203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).