5-(methylamino)-4-nitro-N-(thian-2-ylmethyl)thiophene-2-sulfonamide

C11H17N3O4S3 — CID 80728268

IUPAC5-(methylamino)-4-nitro-N-(thian-2-ylmethyl)thiophene-2-sulfonamide
SMILESCNc1sc(S(=O)(=O)NCC2CCCCS2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O4S3/c1-12-11-9(14(15)16)6-10(20-11)21(17,18)13-7-8-4-2-3-5-19-8/h6,8,12-13H,2-5,7H2,1H3
InChIKeyLALUEZRKOHQUGW-UHFFFAOYSA-N
MW351.48 g/mol
LogP2.26
Rot. Bonds6

About 5-(methylamino)-4-nitro-N-(thian-2-ylmethyl)thiophene-2-sulfonamide

5-(methylamino)-4-nitro-N-(thian-2-ylmethyl)thiophene-2-sulfonamide (PubChem CID 80728268) has the molecular formula C11H17N3O4S3 and a molecular weight of 351.48 g/mol. Its IUPAC name is 5-(methylamino)-4-nitro-N-(thian-2-ylmethyl)thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-(methylamino)-4-nitro-N-(thian-2-ylmethyl)thiophene-2-sulfonamide
PubChem CID80728268
Molecular FormulaC11H17N3O4S3
Molecular Weight351.48 g/mol
Exact Mass351.04
IUPAC Name5-(methylamino)-4-nitro-N-(thian-2-ylmethyl)thiophene-2-sulfonamide
SMILESCNc1sc(S(=O)(=O)NCC2CCCCS2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O4S3/c1-12-11-9(14(15)16)6-10(20-11)21(17,18)13-7-8-4-2-3-5-19-8/h6,8,12-13H,2-5,7H2,1H3
InChIKeyLALUEZRKOHQUGW-UHFFFAOYSA-N
XLogP2.26
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 52.26
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-(methylamino)-N-[(3-methylcyclopentyl)methyl]-4-nitrothiophene-2-sulfonamide
CID 107415149
N-[2-(methanesulfonamido)ethyl]-5-(methylamino)-4-nitrothiophene-2-sulfonamide
CID 80731405
5-(methylamino)-4-nitro-N-(3,3,3-trifluoropropyl)thiophene-2-sulfonamide
CID 80747707
5-(aminomethyl)-4-methyl-N-(thian-2-ylmethyl)thiophene-2-sulfonamide
CID 106072242
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
N-(cyclopropylmethyl)-N-ethyl-5-(methylamino)-4-nitrothiophene-2-sulfonamide
CID 80746371
5-hydrazinyl-4-nitro-N-(oxan-4-ylmethyl)thiophene-2-sulfonamide
CID 80744883
5-hydrazinyl-4-nitro-N-(oxolan-2-ylmethyl)thiophene-2-sulfonamide
CID 80741793
3-amino-4-nitro-N-(thiolan-2-ylmethyl)benzenesulfonamide
CID 82848365
N-cyclopentyl-5-(ethylamino)-4-nitrothiophene-2-sulfonamide
CID 80746261
5-amino-N-[(2-methylcyclohexyl)methyl]-4-nitrothiophene-2-sulfonamide
CID 80730152

Frequently Asked Questions

What is the IUPAC name of 5-(methylamino)-4-nitro-N-(thian-2-ylmethyl)thiophene-2-sulfonamide?
The IUPAC name of 5-(methylamino)-4-nitro-N-(thian-2-ylmethyl)thiophene-2-sulfonamide (CID 80728268) is 5-(methylamino)-4-nitro-N-(thian-2-ylmethyl)thiophene-2-sulfonamide.
What is the SMILES notation for 5-(methylamino)-4-nitro-N-(thian-2-ylmethyl)thiophene-2-sulfonamide?
The canonical SMILES for 5-(methylamino)-4-nitro-N-(thian-2-ylmethyl)thiophene-2-sulfonamide is CNc1sc(S(=O)(=O)NCC2CCCCS2)cc1[N+](=O)[O-].
What is the InChIKey of 5-(methylamino)-4-nitro-N-(thian-2-ylmethyl)thiophene-2-sulfonamide?
The InChIKey is LALUEZRKOHQUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S3/c1-12-11-9(14(15)16)6-10(20-11)21(17,18)13-7-8-4-2-3-5-19-8/h6,8,12-13H,2-5,7H2,1H3.
What are the key properties of 5-(methylamino)-4-nitro-N-(thian-2-ylmethyl)thiophene-2-sulfonamide?
5-(methylamino)-4-nitro-N-(thian-2-ylmethyl)thiophene-2-sulfonamide has a molecular weight of 351.48 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylamino)-4-nitro-N-(thian-2-ylmethyl)thiophene-2-sulfonamide is sourced from PubChem (CID 80728268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).