N-(2-amino-3-methylbutyl)-5-chloro-4-nitrothiophene-2-sulfonamide

C9H14ClN3O4S2 — CID 80742542

IUPACN-(2-amino-3-methylbutyl)-5-chloro-4-nitrothiophene-2-sulfonamide
SMILESCC(C)C(N)CNS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C9H14ClN3O4S2/c1-5(2)6(11)4-12-19(16,17)8-3-7(13(14)15)9(10)18-8/h3,5-6,12H,4,11H2,1-2H3
InChIKeyUEKXRMFZHQQSLI-UHFFFAOYSA-N
MW327.82 g/mol
LogP1.57
Rot. Bonds6

About N-(2-amino-3-methylbutyl)-5-chloro-4-nitrothiophene-2-sulfonamide

N-(2-amino-3-methylbutyl)-5-chloro-4-nitrothiophene-2-sulfonamide (PubChem CID 80742542) has the molecular formula C9H14ClN3O4S2 and a molecular weight of 327.82 g/mol. Its IUPAC name is N-(2-amino-3-methylbutyl)-5-chloro-4-nitrothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-(2-amino-3-methylbutyl)-5-chloro-4-nitrothiophene-2-sulfonamide
PubChem CID80742542
Molecular FormulaC9H14ClN3O4S2
Molecular Weight327.82 g/mol
Exact Mass327.01
IUPAC NameN-(2-amino-3-methylbutyl)-5-chloro-4-nitrothiophene-2-sulfonamide
SMILESCC(C)C(N)CNS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C9H14ClN3O4S2/c1-5(2)6(11)4-12-19(16,17)8-3-7(13(14)15)9(10)18-8/h3,5-6,12H,4,11H2,1-2H3
InChIKeyUEKXRMFZHQQSLI-UHFFFAOYSA-N
XLogP1.57
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.82
LogP ≤ 51.57
H-Bond Donors ≤ 52
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

N-(2-aminopropyl)-5-chloro-4-nitrothiophene-2-sulfonamide
CID 80742338
5-chloro-N-(2-methoxypropyl)-4-nitrothiophene-2-sulfonamide
CID 102697574
N-(1-aminopropan-2-yl)-5-chloro-4-nitrothiophene-2-sulfonamide
CID 80742339
5-chloro-N-(2-chloroethyl)-4-nitrothiophene-2-sulfonamide
CID 80742265
5-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-nitrothiophene-2-sulfonamide
CID 80742459
5-chloro-N-(2-iodoethyl)-4-nitrothiophene-2-sulfonamide
CID 106442151
5-chloro-N-[2-(ethylamino)ethyl]-4-nitrothiophene-2-sulfonamide
CID 80742406
5-chloro-4-nitro-N-pentan-3-ylthiophene-2-sulfonamide
CID 80741832
5-chloro-N-(3-methylsulfonylpropyl)-4-nitrothiophene-2-sulfonamide
CID 80742040
5-chloro-N-[2-(methylsulfamoyl)ethyl]-4-nitrothiophene-2-sulfonamide
CID 106336240
ethyl 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]acetate
CID 80742234
5-chloro-N-(1-cyclopropylethyl)-4-nitrothiophene-2-sulfonamide
CID 80742232

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-3-methylbutyl)-5-chloro-4-nitrothiophene-2-sulfonamide?
The IUPAC name of N-(2-amino-3-methylbutyl)-5-chloro-4-nitrothiophene-2-sulfonamide (CID 80742542) is N-(2-amino-3-methylbutyl)-5-chloro-4-nitrothiophene-2-sulfonamide.
What is the SMILES notation for N-(2-amino-3-methylbutyl)-5-chloro-4-nitrothiophene-2-sulfonamide?
The canonical SMILES for N-(2-amino-3-methylbutyl)-5-chloro-4-nitrothiophene-2-sulfonamide is CC(C)C(N)CNS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1.
What is the InChIKey of N-(2-amino-3-methylbutyl)-5-chloro-4-nitrothiophene-2-sulfonamide?
The InChIKey is UEKXRMFZHQQSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O4S2/c1-5(2)6(11)4-12-19(16,17)8-3-7(13(14)15)9(10)18-8/h3,5-6,12H,4,11H2,1-2H3.
What are the key properties of N-(2-amino-3-methylbutyl)-5-chloro-4-nitrothiophene-2-sulfonamide?
N-(2-amino-3-methylbutyl)-5-chloro-4-nitrothiophene-2-sulfonamide has a molecular weight of 327.82 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-3-methylbutyl)-5-chloro-4-nitrothiophene-2-sulfonamide is sourced from PubChem (CID 80742542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).