N-(cyclopropylmethyl)-N-ethyl-5-(methylamino)-4-nitrothiophene-2-sulfonamide

C11H17N3O4S2 — CID 80746371

IUPACN-(cyclopropylmethyl)-N-ethyl-5-(methylamino)-4-nitrothiophene-2-sulfonamide
SMILESCCN(CC1CC1)S(=O)(=O)c1cc([N+](=O)[O-])c(NC)s1
InChIInChI=1S/C11H17N3O4S2/c1-3-13(7-8-4-5-8)20(17,18)10-6-9(14(15)16)11(12-2)19-10/h6,8,12H,3-5,7H2,1-2H3
InChIKeyDDQPIVNOCDWQHJ-UHFFFAOYSA-N
MW319.41 g/mol
LogP2.12
Rot. Bonds7

About N-(cyclopropylmethyl)-N-ethyl-5-(methylamino)-4-nitrothiophene-2-sulfonamide

N-(cyclopropylmethyl)-N-ethyl-5-(methylamino)-4-nitrothiophene-2-sulfonamide (PubChem CID 80746371) has the molecular formula C11H17N3O4S2 and a molecular weight of 319.41 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-N-ethyl-5-(methylamino)-4-nitrothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-N-ethyl-5-(methylamino)-4-nitrothiophene-2-sulfonamide
PubChem CID80746371
Molecular FormulaC11H17N3O4S2
Molecular Weight319.41 g/mol
Exact Mass319.07
IUPAC NameN-(cyclopropylmethyl)-N-ethyl-5-(methylamino)-4-nitrothiophene-2-sulfonamide
SMILESCCN(CC1CC1)S(=O)(=O)c1cc([N+](=O)[O-])c(NC)s1
InChIInChI=1S/C11H17N3O4S2/c1-3-13(7-8-4-5-8)20(17,18)10-6-9(14(15)16)11(12-2)19-10/h6,8,12H,3-5,7H2,1-2H3
InChIKeyDDQPIVNOCDWQHJ-UHFFFAOYSA-N
XLogP2.12
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.12
H-Bond Donors ≤ 51
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-ethyl-5-(ethylamino)-4-nitro-N-propylthiophene-2-sulfonamide
CID 80746350
5-(methylamino)-N-[(3-methylcyclopentyl)methyl]-4-nitrothiophene-2-sulfonamide
CID 107415149
N-(2-hydroxyethyl)-N-methyl-5-(methylamino)-4-nitrothiophene-2-sulfonamide
CID 80746275
5-(2,6-dimethylpiperidin-1-yl)sulfonyl-N-methyl-3-nitrothiophen-2-amine
CID 80744932
5-(methylamino)-4-nitro-N-(thian-2-ylmethyl)thiophene-2-sulfonamide
CID 80728268
N-(2-cyanoethyl)-N-ethyl-5-hydrazinyl-4-nitrothiophene-2-sulfonamide
CID 80741805
N-(2-cyclopropylethyl)-5-(ethylamino)-4-nitrothiophene-2-sulfonamide
CID 80747604
N-cyclopentyl-5-(ethylamino)-4-nitrothiophene-2-sulfonamide
CID 80746261
5-chloro-N-(cyclohexylmethyl)-N-methyl-4-nitrothiophene-2-sulfonamide
CID 112729909
N-[2-(methanesulfonamido)ethyl]-5-(methylamino)-4-nitrothiophene-2-sulfonamide
CID 80731405
5-amino-N-ethyl-4-nitro-N-propylthiophene-2-sulfonamide
CID 80746267
5-(methylamino)-4-nitro-N-pentan-2-ylthiophene-2-sulfonamide
CID 80746992

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-N-ethyl-5-(methylamino)-4-nitrothiophene-2-sulfonamide?
The IUPAC name of N-(cyclopropylmethyl)-N-ethyl-5-(methylamino)-4-nitrothiophene-2-sulfonamide (CID 80746371) is N-(cyclopropylmethyl)-N-ethyl-5-(methylamino)-4-nitrothiophene-2-sulfonamide.
What is the SMILES notation for N-(cyclopropylmethyl)-N-ethyl-5-(methylamino)-4-nitrothiophene-2-sulfonamide?
The canonical SMILES for N-(cyclopropylmethyl)-N-ethyl-5-(methylamino)-4-nitrothiophene-2-sulfonamide is CCN(CC1CC1)S(=O)(=O)c1cc([N+](=O)[O-])c(NC)s1.
What is the InChIKey of N-(cyclopropylmethyl)-N-ethyl-5-(methylamino)-4-nitrothiophene-2-sulfonamide?
The InChIKey is DDQPIVNOCDWQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S2/c1-3-13(7-8-4-5-8)20(17,18)10-6-9(14(15)16)11(12-2)19-10/h6,8,12H,3-5,7H2,1-2H3.
What are the key properties of N-(cyclopropylmethyl)-N-ethyl-5-(methylamino)-4-nitrothiophene-2-sulfonamide?
N-(cyclopropylmethyl)-N-ethyl-5-(methylamino)-4-nitrothiophene-2-sulfonamide has a molecular weight of 319.41 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-N-ethyl-5-(methylamino)-4-nitrothiophene-2-sulfonamide is sourced from PubChem (CID 80746371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).