3-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]-N,2-dimethylpropanamide

C10H14ClN3O5S2 — CID 106915188

IUPAC3-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]-N,2-dimethylpropanamide
SMILESCNC(=O)C(C)CN(C)S(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C10H14ClN3O5S2/c1-6(10(15)12-2)5-13(3)21(18,19)8-4-7(14(16)17)9(11)20-8/h4,6H,5H2,1-3H3,(H,12,15)
InChIKeyPMGAUWPGBMQYFM-UHFFFAOYSA-N
MW355.83 g/mol
LogP1.31
Rot. Bonds6

About 3-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]-N,2-dimethylpropanamide

3-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]-N,2-dimethylpropanamide (PubChem CID 106915188) has the molecular formula C10H14ClN3O5S2 and a molecular weight of 355.83 g/mol. Its IUPAC name is 3-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]-N,2-dimethylpropanamide
PubChem CID106915188
Molecular FormulaC10H14ClN3O5S2
Molecular Weight355.83 g/mol
Exact Mass355.01
IUPAC Name3-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]-N,2-dimethylpropanamide
SMILESCNC(=O)C(C)CN(C)S(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C10H14ClN3O5S2/c1-6(10(15)12-2)5-13(3)21(18,19)8-4-7(14(16)17)9(11)20-8/h4,6H,5H2,1-3H3,(H,12,15)
InChIKeyPMGAUWPGBMQYFM-UHFFFAOYSA-N
XLogP1.31
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 51.31
H-Bond Donors ≤ 51
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'}

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Related Compounds

5-chloro-N-methyl-N-(3-methylbutyl)-4-nitrothiophene-2-sulfonamide
CID 80742645
methyl 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]acetate
CID 80742032
4-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]butanoic acid
CID 80742566
N-(3-amino-2,2-dimethylpropyl)-5-chloro-N-methyl-4-nitrothiophene-2-sulfonamide
CID 80742614
N-(2-hydroxypropyl)-N-methyl-4-nitro-5-(propylamino)thiophene-2-sulfonamide
CID 80731238
5-hydrazinyl-N-(2-hydroxypropyl)-N-methyl-4-nitrothiophene-2-sulfonamide
CID 80741936
5-chloro-N-(cyclohexylmethyl)-N-methyl-4-nitrothiophene-2-sulfonamide
CID 112729909
2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-N-ethyl-N-methylpropanamide
CID 103108335
5-chloro-N-cyclopropyl-N-methyl-4-nitrothiophene-2-sulfonamide
CID 80741766
3-[(4-amino-2,6-dichlorophenyl)sulfonyl-methylamino]-N,2-dimethylpropanamide
CID 106914100
5-chloro-N-(6-methylheptan-2-yl)-4-nitrothiophene-2-sulfonamide
CID 80736166
3-[(3-amino-4-chlorophenyl)sulfonyl-methylamino]-N,2-dimethylpropanamide
CID 106914097

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]-N,2-dimethylpropanamide?
The IUPAC name of 3-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]-N,2-dimethylpropanamide (CID 106915188) is 3-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]-N,2-dimethylpropanamide.
What is the SMILES notation for 3-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]-N,2-dimethylpropanamide?
The canonical SMILES for 3-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]-N,2-dimethylpropanamide is CNC(=O)C(C)CN(C)S(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1.
What is the InChIKey of 3-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]-N,2-dimethylpropanamide?
The InChIKey is PMGAUWPGBMQYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O5S2/c1-6(10(15)12-2)5-13(3)21(18,19)8-4-7(14(16)17)9(11)20-8/h4,6H,5H2,1-3H3,(H,12,15).
What are the key properties of 3-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]-N,2-dimethylpropanamide?
3-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]-N,2-dimethylpropanamide has a molecular weight of 355.83 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]-N,2-dimethylpropanamide is sourced from PubChem (CID 106915188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).