4-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide

C20H22ClN3O5S — CID 4265095

IUPAC4-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide
SMILESCN(C)c1ccc(CN(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C20H22ClN3O5S/c1-22(2)16-6-3-14(4-7-16)12-23(17-9-10-30(28,29)13-17)20(25)15-5-8-18(21)19(11-15)24(26)27/h3-8,11,17H,9-10,12-13H2,1-2H3
InChIKeyMKLDOTZRIMEAHO-UHFFFAOYSA-N
MW451.93 g/mol
LogP3.14
Rot. Bonds6

About 4-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide

4-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide (PubChem CID 4265095) has the molecular formula C20H22ClN3O5S and a molecular weight of 451.93 g/mol. Its IUPAC name is 4-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide
PubChem CID4265095
Molecular FormulaC20H22ClN3O5S
Molecular Weight451.93 g/mol
Exact Mass451.10
IUPAC Name4-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide
SMILESCN(C)c1ccc(CN(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C20H22ClN3O5S/c1-22(2)16-6-3-14(4-7-16)12-23(17-9-10-30(28,29)13-17)20(25)15-5-8-18(21)19(11-15)24(26)27/h3-8,11,17H,9-10,12-13H2,1-2H3
InChIKeyMKLDOTZRIMEAHO-UHFFFAOYSA-N
XLogP3.14
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.93
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-(4-chlorobenzyl)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-3-nitrobenzamide
CID 4367189
4-chloro-N-ethyl-3-nitro-N-phenylbenzamide
CID 711280
4-Chloro-N-(1,1-dioxido-2,3-dihydro-3-thienyl)-N-(4-methylphenyl)benzamide
CID 2729778
4-Chloro-N-(1,1-dioxido-2,3-dihydro-3-thienyl)-N-phenylbenzamide
CID 2856807
4-chloro-N-methyl-N-(3-methyl-1,1-dioxo-1lambda6-thiolan-3-yl)-3-nitrobenzamide
CID 16268828
[2-(4-Chloro-phenyl)-thiazolidin-3-yl]-(4-nitro-phenyl)-methanone
CID 2847369
4-chloro-N-(3-chlorobenzyl)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-3-nitrobenzamide
CID 3836617
4-chloro-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(4-fluorobenzyl)-3-nitrobenzamide
CID 4336469
N-benzyl-4-chloro-N-(1,1-dioxidotetrahydrothiophen-3-yl)-3-nitrobenzamide
CID 3755199
4-chloro-N-[4-(ethylsulfonylamino)-3-methylphenyl]-3-nitrobenzamide
CID 155555961
N-(4-Chlorophenyl)-N-(1,1-dioxidotetrahydro-3-thienyl)benzamide
CID 3111990
4-chloro-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-nitrobenzamide
CID 2790130

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide (CID 4265095) is 4-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide is CN(C)c1ccc(CN(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 4-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide?
The InChIKey is MKLDOTZRIMEAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O5S/c1-22(2)16-6-3-14(4-7-16)12-23(17-9-10-30(28,29)13-17)20(25)15-5-8-18(21)19(11-15)24(26)27/h3-8,11,17H,9-10,12-13H2,1-2H3.
What are the key properties of 4-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide?
4-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide has a molecular weight of 451.93 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide is sourced from PubChem (CID 4265095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).