N-(2-hydroxypropyl)-N-methyl-4-nitro-5-(propylamino)thiophene-2-sulfonamide

C11H19N3O5S2 — CID 80731238

IUPACN-(2-hydroxypropyl)-N-methyl-4-nitro-5-(propylamino)thiophene-2-sulfonamide
SMILESCCCNc1sc(S(=O)(=O)N(C)CC(C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H19N3O5S2/c1-4-5-12-11-9(14(16)17)6-10(20-11)21(18,19)13(3)7-8(2)15/h6,8,12,15H,4-5,7H2,1-3H3
InChIKeyHUUWWIZGMOJKGE-UHFFFAOYSA-N
MW337.42 g/mol
LogP1.48
Rot. Bonds8

About N-(2-hydroxypropyl)-N-methyl-4-nitro-5-(propylamino)thiophene-2-sulfonamide

N-(2-hydroxypropyl)-N-methyl-4-nitro-5-(propylamino)thiophene-2-sulfonamide (PubChem CID 80731238) has the molecular formula C11H19N3O5S2 and a molecular weight of 337.42 g/mol. Its IUPAC name is N-(2-hydroxypropyl)-N-methyl-4-nitro-5-(propylamino)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-(2-hydroxypropyl)-N-methyl-4-nitro-5-(propylamino)thiophene-2-sulfonamide
PubChem CID80731238
Molecular FormulaC11H19N3O5S2
Molecular Weight337.42 g/mol
Exact Mass337.08
IUPAC NameN-(2-hydroxypropyl)-N-methyl-4-nitro-5-(propylamino)thiophene-2-sulfonamide
SMILESCCCNc1sc(S(=O)(=O)N(C)CC(C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H19N3O5S2/c1-4-5-12-11-9(14(16)17)6-10(20-11)21(18,19)13(3)7-8(2)15/h6,8,12,15H,4-5,7H2,1-3H3
InChIKeyHUUWWIZGMOJKGE-UHFFFAOYSA-N
XLogP1.48
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 51.48
H-Bond Donors ≤ 52
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-hydrazinyl-N-(2-hydroxypropyl)-N-methyl-4-nitrothiophene-2-sulfonamide
CID 80741936
5-(ethylamino)-N-methyl-N-(2-methylbutyl)-4-nitrothiophene-2-sulfonamide
CID 80730931
N-tert-butyl-4-nitro-5-(propylamino)thiophene-2-sulfonamide
CID 80746901
N-(2-hydroxyethyl)-N-methyl-5-(methylamino)-4-nitrothiophene-2-sulfonamide
CID 80746275
5-(ethylamino)-N-methyl-4-nitro-N-pentan-3-ylthiophene-2-sulfonamide
CID 80730747
3-nitro-5-piperidin-1-ylsulfonyl-N-propylthiophen-2-amine
CID 80746136
3-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]-N,2-dimethylpropanamide
CID 106915188
N-butan-2-yl-N-ethyl-5-(ethylamino)-4-nitrothiophene-2-sulfonamide
CID 80730735
4-(ethylamino)-N-(2-hydroxypropyl)-N-methyl-3-nitrobenzenesulfonamide
CID 62337410
5-chloro-N-methyl-N-(3-methylbutyl)-4-nitrothiophene-2-sulfonamide
CID 80742645
N-ethyl-5-(ethylamino)-4-nitro-N-propylthiophene-2-sulfonamide
CID 80746350
5-(ethylamino)-N-(3-methylbutan-2-yl)-4-nitrothiophene-2-sulfonamide
CID 80746591

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxypropyl)-N-methyl-4-nitro-5-(propylamino)thiophene-2-sulfonamide?
The IUPAC name of N-(2-hydroxypropyl)-N-methyl-4-nitro-5-(propylamino)thiophene-2-sulfonamide (CID 80731238) is N-(2-hydroxypropyl)-N-methyl-4-nitro-5-(propylamino)thiophene-2-sulfonamide.
What is the SMILES notation for N-(2-hydroxypropyl)-N-methyl-4-nitro-5-(propylamino)thiophene-2-sulfonamide?
The canonical SMILES for N-(2-hydroxypropyl)-N-methyl-4-nitro-5-(propylamino)thiophene-2-sulfonamide is CCCNc1sc(S(=O)(=O)N(C)CC(C)O)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-hydroxypropyl)-N-methyl-4-nitro-5-(propylamino)thiophene-2-sulfonamide?
The InChIKey is HUUWWIZGMOJKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O5S2/c1-4-5-12-11-9(14(16)17)6-10(20-11)21(18,19)13(3)7-8(2)15/h6,8,12,15H,4-5,7H2,1-3H3.
What are the key properties of N-(2-hydroxypropyl)-N-methyl-4-nitro-5-(propylamino)thiophene-2-sulfonamide?
N-(2-hydroxypropyl)-N-methyl-4-nitro-5-(propylamino)thiophene-2-sulfonamide has a molecular weight of 337.42 g/mol, XLogP of 1.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxypropyl)-N-methyl-4-nitro-5-(propylamino)thiophene-2-sulfonamide is sourced from PubChem (CID 80731238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).