5-amino-N-butan-2-yl-N-(2-methoxyethyl)-4-nitrothiophene-2-sulfonamide

C11H19N3O5S2 — CID 80730693

IUPAC5-amino-N-butan-2-yl-N-(2-methoxyethyl)-4-nitrothiophene-2-sulfonamide
SMILESCCC(C)N(CCOC)S(=O)(=O)c1cc([N+](=O)[O-])c(N)s1
InChIInChI=1S/C11H19N3O5S2/c1-4-8(2)13(5-6-19-3)21(17,18)10-7-9(14(15)16)11(12)20-10/h7-8H,4-6,12H2,1-3H3
InChIKeyHCVUMPQAFRQKHY-UHFFFAOYSA-N
MW337.42 g/mol
LogP1.67
Rot. Bonds8

About 5-amino-N-butan-2-yl-N-(2-methoxyethyl)-4-nitrothiophene-2-sulfonamide

5-amino-N-butan-2-yl-N-(2-methoxyethyl)-4-nitrothiophene-2-sulfonamide (PubChem CID 80730693) has the molecular formula C11H19N3O5S2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 5-amino-N-butan-2-yl-N-(2-methoxyethyl)-4-nitrothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-amino-N-butan-2-yl-N-(2-methoxyethyl)-4-nitrothiophene-2-sulfonamide
PubChem CID80730693
Molecular FormulaC11H19N3O5S2
Molecular Weight337.42 g/mol
Exact Mass337.08
IUPAC Name5-amino-N-butan-2-yl-N-(2-methoxyethyl)-4-nitrothiophene-2-sulfonamide
SMILESCCC(C)N(CCOC)S(=O)(=O)c1cc([N+](=O)[O-])c(N)s1
InChIInChI=1S/C11H19N3O5S2/c1-4-8(2)13(5-6-19-3)21(17,18)10-7-9(14(15)16)11(12)20-10/h7-8H,4-6,12H2,1-3H3
InChIKeyHCVUMPQAFRQKHY-UHFFFAOYSA-N
XLogP1.67
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-amino-N-methyl-N-(3-methylbutyl)-4-nitrothiophene-2-sulfonamide
CID 80746926
5-amino-N-ethyl-N-(2-methylpropyl)-4-nitrothiophene-2-sulfonamide
CID 80746593
5-amino-N-ethyl-4-nitro-N-propylthiophene-2-sulfonamide
CID 80746267
5-amino-N-(1-cyanopropan-2-yl)-N-methyl-4-nitrothiophene-2-sulfonamide
CID 80747421
N-butan-2-yl-N-ethyl-5-(ethylamino)-4-nitrothiophene-2-sulfonamide
CID 80730735
5-amino-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-nitrothiophene-2-sulfonamide
CID 80747419
5-amino-N-(2-methoxypropyl)-4-nitrothiophene-2-sulfonamide
CID 102700474
3-amino-N-butan-2-yl-5-chloro-N-(2-methoxyethyl)-2-methylbenzenesulfonamide
CID 114379391
5-[butan-2-yl(2-methoxyethyl)sulfamoyl]thiophene-3-carboxylic acid
CID 61066900
5-amino-N-ethyl-4-nitrothiophene-2-sulfonamide
CID 80747001
2-amino-N-butan-2-yl-N-(2-methoxyethyl)pyridine-4-sulfonamide
CID 62151483
(1S)-1-[5-[butan-2-yl(2-methoxyethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103941749

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-butan-2-yl-N-(2-methoxyethyl)-4-nitrothiophene-2-sulfonamide?
The IUPAC name of 5-amino-N-butan-2-yl-N-(2-methoxyethyl)-4-nitrothiophene-2-sulfonamide (CID 80730693) is 5-amino-N-butan-2-yl-N-(2-methoxyethyl)-4-nitrothiophene-2-sulfonamide.
What is the SMILES notation for 5-amino-N-butan-2-yl-N-(2-methoxyethyl)-4-nitrothiophene-2-sulfonamide?
The canonical SMILES for 5-amino-N-butan-2-yl-N-(2-methoxyethyl)-4-nitrothiophene-2-sulfonamide is CCC(C)N(CCOC)S(=O)(=O)c1cc([N+](=O)[O-])c(N)s1.
What is the InChIKey of 5-amino-N-butan-2-yl-N-(2-methoxyethyl)-4-nitrothiophene-2-sulfonamide?
The InChIKey is HCVUMPQAFRQKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O5S2/c1-4-8(2)13(5-6-19-3)21(17,18)10-7-9(14(15)16)11(12)20-10/h7-8H,4-6,12H2,1-3H3.
What are the key properties of 5-amino-N-butan-2-yl-N-(2-methoxyethyl)-4-nitrothiophene-2-sulfonamide?
5-amino-N-butan-2-yl-N-(2-methoxyethyl)-4-nitrothiophene-2-sulfonamide has a molecular weight of 337.42 g/mol, XLogP of 1.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-butan-2-yl-N-(2-methoxyethyl)-4-nitrothiophene-2-sulfonamide is sourced from PubChem (CID 80730693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).