N-(3-amino-2,2-dimethylpropyl)-5-chloro-N-methyl-4-nitrothiophene-2-sulfonamide

C10H16ClN3O4S2 — CID 80742614

IUPACN-(3-amino-2,2-dimethylpropyl)-5-chloro-N-methyl-4-nitrothiophene-2-sulfonamide
SMILESCN(CC(C)(C)CN)S(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C10H16ClN3O4S2/c1-10(2,5-12)6-13(3)20(17,18)8-4-7(14(15)16)9(11)19-8/h4H,5-6,12H2,1-3H3
InChIKeyKQMBFXXTOQFXBW-UHFFFAOYSA-N
MW341.84 g/mol
LogP1.92
Rot. Bonds6

About N-(3-amino-2,2-dimethylpropyl)-5-chloro-N-methyl-4-nitrothiophene-2-sulfonamide

N-(3-amino-2,2-dimethylpropyl)-5-chloro-N-methyl-4-nitrothiophene-2-sulfonamide (PubChem CID 80742614) has the molecular formula C10H16ClN3O4S2 and a molecular weight of 341.84 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethylpropyl)-5-chloro-N-methyl-4-nitrothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-(3-amino-2,2-dimethylpropyl)-5-chloro-N-methyl-4-nitrothiophene-2-sulfonamide
PubChem CID80742614
Molecular FormulaC10H16ClN3O4S2
Molecular Weight341.84 g/mol
Exact Mass341.03
IUPAC NameN-(3-amino-2,2-dimethylpropyl)-5-chloro-N-methyl-4-nitrothiophene-2-sulfonamide
SMILESCN(CC(C)(C)CN)S(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C10H16ClN3O4S2/c1-10(2,5-12)6-13(3)20(17,18)8-4-7(14(15)16)9(11)19-8/h4H,5-6,12H2,1-3H3
InChIKeyKQMBFXXTOQFXBW-UHFFFAOYSA-N
XLogP1.92
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 51.92
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
5-chloro-N-(cyclohexylmethyl)-N-methyl-4-nitrothiophene-2-sulfonamide
CID 112729909
4-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]butanoic acid
CID 80742566
N-(3-amino-2,2-dimethylpropyl)-2-chloro-N-methyl-4-nitrobenzenesulfonamide
CID 79645775
N-(3-amino-2,2-dimethylpropyl)-N,3-dimethyl-4-nitrobenzenesulfonamide;hydrochloride
CID 119991822
5-chloro-N-cyclopropyl-N-methyl-4-nitrothiophene-2-sulfonamide
CID 80741766
N-(3-amino-2,2-dimethylpropyl)-3-bromo-N-methyl-4-nitrobenzenesulfonamide;hydrochloride
CID 119991390
5-chloro-N-cyclopropyl-4-nitro-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide
CID 80735432
3-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]-N,2-dimethylpropanamide
CID 106915188
5-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrothiophene-2-sulfonamide
CID 80735745
5-chloro-4-nitrothiophene-2-sulfonamide
CID 2735782

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-dimethylpropyl)-5-chloro-N-methyl-4-nitrothiophene-2-sulfonamide?
The IUPAC name of N-(3-amino-2,2-dimethylpropyl)-5-chloro-N-methyl-4-nitrothiophene-2-sulfonamide (CID 80742614) is N-(3-amino-2,2-dimethylpropyl)-5-chloro-N-methyl-4-nitrothiophene-2-sulfonamide.
What is the SMILES notation for N-(3-amino-2,2-dimethylpropyl)-5-chloro-N-methyl-4-nitrothiophene-2-sulfonamide?
The canonical SMILES for N-(3-amino-2,2-dimethylpropyl)-5-chloro-N-methyl-4-nitrothiophene-2-sulfonamide is CN(CC(C)(C)CN)S(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1.
What is the InChIKey of N-(3-amino-2,2-dimethylpropyl)-5-chloro-N-methyl-4-nitrothiophene-2-sulfonamide?
The InChIKey is KQMBFXXTOQFXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3O4S2/c1-10(2,5-12)6-13(3)20(17,18)8-4-7(14(15)16)9(11)19-8/h4H,5-6,12H2,1-3H3.
What are the key properties of N-(3-amino-2,2-dimethylpropyl)-5-chloro-N-methyl-4-nitrothiophene-2-sulfonamide?
N-(3-amino-2,2-dimethylpropyl)-5-chloro-N-methyl-4-nitrothiophene-2-sulfonamide has a molecular weight of 341.84 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-dimethylpropyl)-5-chloro-N-methyl-4-nitrothiophene-2-sulfonamide is sourced from PubChem (CID 80742614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).