N-tert-butyl-4-nitro-5-(propylamino)thiophene-2-sulfonamide

C11H19N3O4S2 — CID 80746901

IUPACN-tert-butyl-4-nitro-5-(propylamino)thiophene-2-sulfonamide
SMILESCCCNc1sc(S(=O)(=O)NC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C11H19N3O4S2/c1-5-6-12-10-8(14(15)16)7-9(19-10)20(17,18)13-11(2,3)4/h7,12-13H,5-6H2,1-4H3
InChIKeySBRQISIPXGROMP-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.56
Rot. Bonds6

About N-tert-butyl-4-nitro-5-(propylamino)thiophene-2-sulfonamide

N-tert-butyl-4-nitro-5-(propylamino)thiophene-2-sulfonamide (PubChem CID 80746901) has the molecular formula C11H19N3O4S2 and a molecular weight of 321.42 g/mol. Its IUPAC name is N-tert-butyl-4-nitro-5-(propylamino)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-tert-butyl-4-nitro-5-(propylamino)thiophene-2-sulfonamide
PubChem CID80746901
Molecular FormulaC11H19N3O4S2
Molecular Weight321.42 g/mol
Exact Mass321.08
IUPAC NameN-tert-butyl-4-nitro-5-(propylamino)thiophene-2-sulfonamide
SMILESCCCNc1sc(S(=O)(=O)NC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C11H19N3O4S2/c1-5-6-12-10-8(14(15)16)7-9(19-10)20(17,18)13-11(2,3)4/h7,12-13H,5-6H2,1-4H3
InChIKeySBRQISIPXGROMP-UHFFFAOYSA-N
XLogP2.56
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.56
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

3-nitro-5-piperidin-1-ylsulfonyl-N-propylthiophen-2-amine
CID 80746136
N-(2-hydroxypropyl)-N-methyl-4-nitro-5-(propylamino)thiophene-2-sulfonamide
CID 80731238
5-(ethylamino)-4-nitro-N-(3,3,3-trifluoropropyl)thiophene-2-sulfonamide
CID 80731137
N-(2-cyclopropylethyl)-5-(ethylamino)-4-nitrothiophene-2-sulfonamide
CID 80747604
5-(ethylamino)-N-(2-methylsulfanylethyl)-4-nitrothiophene-2-sulfonamide
CID 80746711
5-(ethylamino)-N-(3-methylbutan-2-yl)-4-nitrothiophene-2-sulfonamide
CID 80746591
5-(ethylamino)-4-nitro-N-phenylthiophene-2-sulfonamide
CID 80744740
3-[[5-(ethylamino)-4-nitrothiophen-2-yl]sulfonylamino]propanamide
CID 80747104
5-(ethylamino)-N-hexan-3-yl-4-nitrothiophene-2-sulfonamide
CID 80730755
5-(methylamino)-4-nitro-N-pentan-2-ylthiophene-2-sulfonamide
CID 80746992
5-(ethylamino)-N-morpholin-4-yl-4-nitrothiophene-2-sulfonamide
CID 83016233
N-[2-[[5-(ethylamino)-4-nitrothiophen-2-yl]sulfonylamino]ethyl]acetamide
CID 80730943

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-nitro-5-(propylamino)thiophene-2-sulfonamide?
The IUPAC name of N-tert-butyl-4-nitro-5-(propylamino)thiophene-2-sulfonamide (CID 80746901) is N-tert-butyl-4-nitro-5-(propylamino)thiophene-2-sulfonamide.
What is the SMILES notation for N-tert-butyl-4-nitro-5-(propylamino)thiophene-2-sulfonamide?
The canonical SMILES for N-tert-butyl-4-nitro-5-(propylamino)thiophene-2-sulfonamide is CCCNc1sc(S(=O)(=O)NC(C)(C)C)cc1[N+](=O)[O-].
What is the InChIKey of N-tert-butyl-4-nitro-5-(propylamino)thiophene-2-sulfonamide?
The InChIKey is SBRQISIPXGROMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O4S2/c1-5-6-12-10-8(14(15)16)7-9(19-10)20(17,18)13-11(2,3)4/h7,12-13H,5-6H2,1-4H3.
What are the key properties of N-tert-butyl-4-nitro-5-(propylamino)thiophene-2-sulfonamide?
N-tert-butyl-4-nitro-5-(propylamino)thiophene-2-sulfonamide has a molecular weight of 321.42 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-nitro-5-(propylamino)thiophene-2-sulfonamide is sourced from PubChem (CID 80746901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).