N,N-dimethyl-3-nitro-4-(thiolan-3-ylmethylamino)benzamide

C14H19N3O3S — CID 107296627

IUPACN,N-dimethyl-3-nitro-4-(thiolan-3-ylmethylamino)benzamide
SMILESCN(C)C(=O)c1ccc(NCC2CCSC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H19N3O3S/c1-16(2)14(18)11-3-4-12(13(7-11)17(19)20)15-8-10-5-6-21-9-10/h3-4,7,10,15H,5-6,8-9H2,1-2H3
InChIKeyAQQBALUGNCDHBY-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.46
Rot. Bonds5

About N,N-dimethyl-3-nitro-4-(thiolan-3-ylmethylamino)benzamide

N,N-dimethyl-3-nitro-4-(thiolan-3-ylmethylamino)benzamide (PubChem CID 107296627) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is N,N-dimethyl-3-nitro-4-(thiolan-3-ylmethylamino)benzamide.

Molecular Properties

Compound NameN,N-dimethyl-3-nitro-4-(thiolan-3-ylmethylamino)benzamide
PubChem CID107296627
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC NameN,N-dimethyl-3-nitro-4-(thiolan-3-ylmethylamino)benzamide
SMILESCN(C)C(=O)c1ccc(NCC2CCSC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H19N3O3S/c1-16(2)14(18)11-3-4-12(13(7-11)17(19)20)15-8-10-5-6-21-9-10/h3-4,7,10,15H,5-6,8-9H2,1-2H3
InChIKeyAQQBALUGNCDHBY-UHFFFAOYSA-N
XLogP2.46
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.46
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

4-(ethylamino)-3-nitro-N-(thiolan-3-ylmethyl)benzamide
CID 107298199
N,N-dimethyl-3-nitro-4-(pyrrolidin-3-ylmethylamino)benzamide
CID 82993219
N,N-dimethyl-3-nitro-4-(thiolan-2-ylmethylamino)benzamide
CID 82992276
4-(ethylamino)-N-methyl-3-nitro-N-(thiolan-3-yl)benzamide
CID 62168467
4-[(2-amino-2-cyclopropylethyl)amino]-N,N-dimethyl-3-nitrobenzamide
CID 82993221
4,5-difluoro-2-nitro-N-(thiolan-3-ylmethyl)aniline
CID 112751988
2-[4-(dimethylcarbamoyl)-2-nitroanilino]acetic acid
CID 82989393
4-[(2-amino-2-oxoethyl)amino]-N,N-dimethyl-3-nitrobenzamide
CID 82989700
4-(1-cyclopropylpropan-2-ylamino)-N,N-dimethyl-3-nitrobenzamide
CID 82993209
4-[(1-aminocyclobutyl)methylamino]-N,N-dimethyl-3-nitrobenzamide
CID 103354037
3-nitro-4-(propylamino)-N-(thiolan-3-yl)benzamide
CID 103064692
3-[4-(dimethylcarbamoyl)-2-nitroanilino]-2-methylpropanoic acid
CID 82989398

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-nitro-4-(thiolan-3-ylmethylamino)benzamide?
The IUPAC name of N,N-dimethyl-3-nitro-4-(thiolan-3-ylmethylamino)benzamide (CID 107296627) is N,N-dimethyl-3-nitro-4-(thiolan-3-ylmethylamino)benzamide.
What is the SMILES notation for N,N-dimethyl-3-nitro-4-(thiolan-3-ylmethylamino)benzamide?
The canonical SMILES for N,N-dimethyl-3-nitro-4-(thiolan-3-ylmethylamino)benzamide is CN(C)C(=O)c1ccc(NCC2CCSC2)c([N+](=O)[O-])c1.
What is the InChIKey of N,N-dimethyl-3-nitro-4-(thiolan-3-ylmethylamino)benzamide?
The InChIKey is AQQBALUGNCDHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-16(2)14(18)11-3-4-12(13(7-11)17(19)20)15-8-10-5-6-21-9-10/h3-4,7,10,15H,5-6,8-9H2,1-2H3.
What are the key properties of N,N-dimethyl-3-nitro-4-(thiolan-3-ylmethylamino)benzamide?
N,N-dimethyl-3-nitro-4-(thiolan-3-ylmethylamino)benzamide has a molecular weight of 309.39 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-nitro-4-(thiolan-3-ylmethylamino)benzamide is sourced from PubChem (CID 107296627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).