N-[2-(methanesulfonamido)ethyl]-5-(methylamino)-4-nitrothiophene-2-sulfonamide

C8H14N4O6S3 — CID 80731405

IUPACN-[2-(methanesulfonamido)ethyl]-5-(methylamino)-4-nitrothiophene-2-sulfonamide
SMILESCNc1sc(S(=O)(=O)NCCNS(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H14N4O6S3/c1-9-8-6(12(13)14)5-7(19-8)21(17,18)11-4-3-10-20(2,15)16/h5,9-11H,3-4H2,1-2H3
InChIKeyVSTPQBTUAHPAMX-UHFFFAOYSA-N
MW358.42 g/mol
LogP-0.47
Rot. Bonds8

About N-[2-(methanesulfonamido)ethyl]-5-(methylamino)-4-nitrothiophene-2-sulfonamide

N-[2-(methanesulfonamido)ethyl]-5-(methylamino)-4-nitrothiophene-2-sulfonamide (PubChem CID 80731405) has the molecular formula C8H14N4O6S3 and a molecular weight of 358.42 g/mol. Its IUPAC name is N-[2-(methanesulfonamido)ethyl]-5-(methylamino)-4-nitrothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-(methanesulfonamido)ethyl]-5-(methylamino)-4-nitrothiophene-2-sulfonamide
PubChem CID80731405
Molecular FormulaC8H14N4O6S3
Molecular Weight358.42 g/mol
Exact Mass358.01
IUPAC NameN-[2-(methanesulfonamido)ethyl]-5-(methylamino)-4-nitrothiophene-2-sulfonamide
SMILESCNc1sc(S(=O)(=O)NCCNS(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H14N4O6S3/c1-9-8-6(12(13)14)5-7(19-8)21(17,18)11-4-3-10-20(2,15)16/h5,9-11H,3-4H2,1-2H3
InChIKeyVSTPQBTUAHPAMX-UHFFFAOYSA-N
XLogP-0.47
TPSA147.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3,3,3-trifluoropropyl)thiophene-2-sulfonamide
CID 80747707
N-[2-(furan-2-yl)ethyl]-5-(methylamino)-4-nitrothiophene-2-sulfonamide
CID 80731327
5-(methylamino)-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-sulfonamide
CID 80727588
5-(methylamino)-N-[(3-methylthiophen-2-yl)methyl]-4-nitrothiophene-2-sulfonamide
CID 80727859
5-(methylamino)-4-nitro-N-(thian-2-ylmethyl)thiophene-2-sulfonamide
CID 80728268
5-(methylamino)-N-[(3-methylcyclopentyl)methyl]-4-nitrothiophene-2-sulfonamide
CID 107415149
5-(methylamino)-4-nitro-N-pentan-2-ylthiophene-2-sulfonamide
CID 80746992
N-[2-[[5-(ethylamino)-4-nitrothiophen-2-yl]sulfonylamino]ethyl]acetamide
CID 80730943
5-(ethylamino)-N-(2-methylsulfanylethyl)-4-nitrothiophene-2-sulfonamide
CID 80746711
5-(ethylamino)-4-nitro-N-(3,3,3-trifluoropropyl)thiophene-2-sulfonamide
CID 80731137
3-[[5-(ethylamino)-4-nitrothiophen-2-yl]sulfonylamino]propanamide
CID 80747104
N-(2-cyclopropylethyl)-5-(ethylamino)-4-nitrothiophene-2-sulfonamide
CID 80747604

Frequently Asked Questions

What is the IUPAC name of N-[2-(methanesulfonamido)ethyl]-5-(methylamino)-4-nitrothiophene-2-sulfonamide?
The IUPAC name of N-[2-(methanesulfonamido)ethyl]-5-(methylamino)-4-nitrothiophene-2-sulfonamide (CID 80731405) is N-[2-(methanesulfonamido)ethyl]-5-(methylamino)-4-nitrothiophene-2-sulfonamide.
What is the SMILES notation for N-[2-(methanesulfonamido)ethyl]-5-(methylamino)-4-nitrothiophene-2-sulfonamide?
The canonical SMILES for N-[2-(methanesulfonamido)ethyl]-5-(methylamino)-4-nitrothiophene-2-sulfonamide is CNc1sc(S(=O)(=O)NCCNS(C)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(methanesulfonamido)ethyl]-5-(methylamino)-4-nitrothiophene-2-sulfonamide?
The InChIKey is VSTPQBTUAHPAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O6S3/c1-9-8-6(12(13)14)5-7(19-8)21(17,18)11-4-3-10-20(2,15)16/h5,9-11H,3-4H2,1-2H3.
What are the key properties of N-[2-(methanesulfonamido)ethyl]-5-(methylamino)-4-nitrothiophene-2-sulfonamide?
N-[2-(methanesulfonamido)ethyl]-5-(methylamino)-4-nitrothiophene-2-sulfonamide has a molecular weight of 358.42 g/mol, XLogP of -0.47, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(methanesulfonamido)ethyl]-5-(methylamino)-4-nitrothiophene-2-sulfonamide is sourced from PubChem (CID 80731405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).