5-amino-N-[(2-methylcyclohexyl)methyl]-4-nitrothiophene-2-sulfonamide

C12H19N3O4S2 — CID 80730152

IUPAC5-amino-N-[(2-methylcyclohexyl)methyl]-4-nitrothiophene-2-sulfonamide
SMILESCC1CCCCC1CNS(=O)(=O)c1cc([N+](=O)[O-])c(N)s1
InChIInChI=1S/C12H19N3O4S2/c1-8-4-2-3-5-9(8)7-14-21(18,19)11-6-10(15(16)17)12(13)20-11/h6,8-9,14H,2-5,7,13H2,1H3
InChIKeyGCVLJJHJBLVZDQ-UHFFFAOYSA-N
MW333.44 g/mol
LogP2.34
Rot. Bonds5

About 5-amino-N-[(2-methylcyclohexyl)methyl]-4-nitrothiophene-2-sulfonamide

5-amino-N-[(2-methylcyclohexyl)methyl]-4-nitrothiophene-2-sulfonamide (PubChem CID 80730152) has the molecular formula C12H19N3O4S2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 5-amino-N-[(2-methylcyclohexyl)methyl]-4-nitrothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-amino-N-[(2-methylcyclohexyl)methyl]-4-nitrothiophene-2-sulfonamide
PubChem CID80730152
Molecular FormulaC12H19N3O4S2
Molecular Weight333.44 g/mol
Exact Mass333.08
IUPAC Name5-amino-N-[(2-methylcyclohexyl)methyl]-4-nitrothiophene-2-sulfonamide
SMILESCC1CCCCC1CNS(=O)(=O)c1cc([N+](=O)[O-])c(N)s1
InChIInChI=1S/C12H19N3O4S2/c1-8-4-2-3-5-9(8)7-14-21(18,19)11-6-10(15(16)17)12(13)20-11/h6,8-9,14H,2-5,7,13H2,1H3
InChIKeyGCVLJJHJBLVZDQ-UHFFFAOYSA-N
XLogP2.34
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 52.34
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

5-amino-N-(2-cyclopentylethyl)-4-nitrothiophene-2-sulfonamide
CID 80746430
5-amino-N-[(1-methylpiperidin-3-yl)methyl]-4-nitrothiophene-2-sulfonamide
CID 80731331
5-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4-nitrothiophene-2-sulfonamide
CID 81043065
5-amino-N-ethyl-4-nitrothiophene-2-sulfonamide
CID 80747001
5-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitrothiophene-2-sulfonamide
CID 80744951
5-amino-N-(2,2-dicyclopropylethyl)-4-nitrothiophene-2-sulfonamide
CID 80727843
3-fluoro-N-[(2-methylcyclopentyl)methyl]-4-nitrobenzenesulfonamide
CID 107417852
5-amino-N-[2-(dimethylamino)ethyl]-4-nitrothiophene-2-sulfonamide
CID 80746787
2-[(5-amino-4-nitrothiophen-2-yl)sulfonylamino]ethylurea
CID 83114819
5-amino-N-[(2-methylthiolan-2-yl)methyl]-4-nitrothiophene-2-sulfonamide
CID 80746377
5-amino-4-nitro-N-(2-piperidin-1-ylethyl)thiophene-2-sulfonamide
CID 80731215
5-amino-N-(1-cyclopropylpropan-2-yl)-4-nitrothiophene-2-sulfonamide
CID 80747514

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(2-methylcyclohexyl)methyl]-4-nitrothiophene-2-sulfonamide?
The IUPAC name of 5-amino-N-[(2-methylcyclohexyl)methyl]-4-nitrothiophene-2-sulfonamide (CID 80730152) is 5-amino-N-[(2-methylcyclohexyl)methyl]-4-nitrothiophene-2-sulfonamide.
What is the SMILES notation for 5-amino-N-[(2-methylcyclohexyl)methyl]-4-nitrothiophene-2-sulfonamide?
The canonical SMILES for 5-amino-N-[(2-methylcyclohexyl)methyl]-4-nitrothiophene-2-sulfonamide is CC1CCCCC1CNS(=O)(=O)c1cc([N+](=O)[O-])c(N)s1.
What is the InChIKey of 5-amino-N-[(2-methylcyclohexyl)methyl]-4-nitrothiophene-2-sulfonamide?
The InChIKey is GCVLJJHJBLVZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S2/c1-8-4-2-3-5-9(8)7-14-21(18,19)11-6-10(15(16)17)12(13)20-11/h6,8-9,14H,2-5,7,13H2,1H3.
What are the key properties of 5-amino-N-[(2-methylcyclohexyl)methyl]-4-nitrothiophene-2-sulfonamide?
5-amino-N-[(2-methylcyclohexyl)methyl]-4-nitrothiophene-2-sulfonamide has a molecular weight of 333.44 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(2-methylcyclohexyl)methyl]-4-nitrothiophene-2-sulfonamide is sourced from PubChem (CID 80730152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).