5-(methylamino)-N-[(3-methylcyclopentyl)methyl]-4-nitrothiophene-2-sulfonamide

C12H19N3O4S2 — CID 107415149

IUPAC5-(methylamino)-N-[(3-methylcyclopentyl)methyl]-4-nitrothiophene-2-sulfonamide
SMILESCNc1sc(S(=O)(=O)NCC2CCC(C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O4S2/c1-8-3-4-9(5-8)7-14-21(18,19)11-6-10(15(16)17)12(13-2)20-11/h6,8-9,13-14H,3-5,7H2,1-2H3
InChIKeyUSHGPURYVAWLQH-UHFFFAOYSA-N
MW333.44 g/mol
LogP2.41
Rot. Bonds6

About 5-(methylamino)-N-[(3-methylcyclopentyl)methyl]-4-nitrothiophene-2-sulfonamide

5-(methylamino)-N-[(3-methylcyclopentyl)methyl]-4-nitrothiophene-2-sulfonamide (PubChem CID 107415149) has the molecular formula C12H19N3O4S2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 5-(methylamino)-N-[(3-methylcyclopentyl)methyl]-4-nitrothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-(methylamino)-N-[(3-methylcyclopentyl)methyl]-4-nitrothiophene-2-sulfonamide
PubChem CID107415149
Molecular FormulaC12H19N3O4S2
Molecular Weight333.44 g/mol
Exact Mass333.08
IUPAC Name5-(methylamino)-N-[(3-methylcyclopentyl)methyl]-4-nitrothiophene-2-sulfonamide
SMILESCNc1sc(S(=O)(=O)NCC2CCC(C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O4S2/c1-8-3-4-9(5-8)7-14-21(18,19)11-6-10(15(16)17)12(13-2)20-11/h6,8-9,13-14H,3-5,7H2,1-2H3
InChIKeyUSHGPURYVAWLQH-UHFFFAOYSA-N
XLogP2.41
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 52.41
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-(methylamino)-4-nitro-N-(thian-2-ylmethyl)thiophene-2-sulfonamide
CID 80728268
N-[2-(methanesulfonamido)ethyl]-5-(methylamino)-4-nitrothiophene-2-sulfonamide
CID 80731405
5-hydrazinyl-4-nitro-N-(oxan-4-ylmethyl)thiophene-2-sulfonamide
CID 80744883
5-(methylamino)-4-nitro-N-(3,3,3-trifluoropropyl)thiophene-2-sulfonamide
CID 80747707
N-(cyclopropylmethyl)-N-ethyl-5-(methylamino)-4-nitrothiophene-2-sulfonamide
CID 80746371
N-(2-cyclopropylethyl)-5-(ethylamino)-4-nitrothiophene-2-sulfonamide
CID 80747604
5-(methylamino)-N-[(3-methylthiophen-2-yl)methyl]-4-nitrothiophene-2-sulfonamide
CID 80727859
5-(2,6-dimethylpiperidin-1-yl)sulfonyl-N-methyl-3-nitrothiophen-2-amine
CID 80744932
5-(methylamino)-4-nitro-N-pentan-2-ylthiophene-2-sulfonamide
CID 80746992
N-[2-(furan-2-yl)ethyl]-5-(methylamino)-4-nitrothiophene-2-sulfonamide
CID 80731327
5-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-N-methyl-3-nitrothiophen-2-amine
CID 80731437
5-hydrazinyl-4-nitro-N-(oxolan-2-ylmethyl)thiophene-2-sulfonamide
CID 80741793

Frequently Asked Questions

What is the IUPAC name of 5-(methylamino)-N-[(3-methylcyclopentyl)methyl]-4-nitrothiophene-2-sulfonamide?
The IUPAC name of 5-(methylamino)-N-[(3-methylcyclopentyl)methyl]-4-nitrothiophene-2-sulfonamide (CID 107415149) is 5-(methylamino)-N-[(3-methylcyclopentyl)methyl]-4-nitrothiophene-2-sulfonamide.
What is the SMILES notation for 5-(methylamino)-N-[(3-methylcyclopentyl)methyl]-4-nitrothiophene-2-sulfonamide?
The canonical SMILES for 5-(methylamino)-N-[(3-methylcyclopentyl)methyl]-4-nitrothiophene-2-sulfonamide is CNc1sc(S(=O)(=O)NCC2CCC(C)C2)cc1[N+](=O)[O-].
What is the InChIKey of 5-(methylamino)-N-[(3-methylcyclopentyl)methyl]-4-nitrothiophene-2-sulfonamide?
The InChIKey is USHGPURYVAWLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S2/c1-8-3-4-9(5-8)7-14-21(18,19)11-6-10(15(16)17)12(13-2)20-11/h6,8-9,13-14H,3-5,7H2,1-2H3.
What are the key properties of 5-(methylamino)-N-[(3-methylcyclopentyl)methyl]-4-nitrothiophene-2-sulfonamide?
5-(methylamino)-N-[(3-methylcyclopentyl)methyl]-4-nitrothiophene-2-sulfonamide has a molecular weight of 333.44 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylamino)-N-[(3-methylcyclopentyl)methyl]-4-nitrothiophene-2-sulfonamide is sourced from PubChem (CID 107415149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).