5-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]pentanamide

C9H12ClN3O5S2 — CID 106235500

IUPAC5-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]pentanamide
SMILESNC(=O)CCCCNS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C9H12ClN3O5S2/c10-9-6(13(15)16)5-8(19-9)20(17,18)12-4-2-1-3-7(11)14/h5,12H,1-4H2,(H2,11,14)
InChIKeyFFDFDCJXKNPCNO-UHFFFAOYSA-N
MW341.80 g/mol
LogP1.24
Rot. Bonds8

About 5-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]pentanamide

5-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]pentanamide (PubChem CID 106235500) has the molecular formula C9H12ClN3O5S2 and a molecular weight of 341.80 g/mol. Its IUPAC name is 5-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]pentanamide.

Molecular Properties

Compound Name5-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]pentanamide
PubChem CID106235500
Molecular FormulaC9H12ClN3O5S2
Molecular Weight341.80 g/mol
Exact Mass340.99
IUPAC Name5-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]pentanamide
SMILESNC(=O)CCCCNS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C9H12ClN3O5S2/c10-9-6(13(15)16)5-8(19-9)20(17,18)12-4-2-1-3-7(11)14/h5,12H,1-4H2,(H2,11,14)
InChIKeyFFDFDCJXKNPCNO-UHFFFAOYSA-N
XLogP1.24
TPSA132.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-chloro-N-(4-methoxybutyl)-4-nitrothiophene-2-sulfonamide
CID 80741978
5-chloro-N-(2-chloroethyl)-4-nitrothiophene-2-sulfonamide
CID 80742265
5-chloro-N-(3-methylsulfonylpropyl)-4-nitrothiophene-2-sulfonamide
CID 80742040
ethyl 3-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]propanoate
CID 80741913
5-chloro-N-(2-iodoethyl)-4-nitrothiophene-2-sulfonamide
CID 106442151
4-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid
CID 107835282
2-[2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]ethoxy]acetic acid
CID 80742029
5-chloro-N-[2-(ethylamino)ethyl]-4-nitrothiophene-2-sulfonamide
CID 80742406
5-chloro-N-[2-(methylsulfamoyl)ethyl]-4-nitrothiophene-2-sulfonamide
CID 106336240
ethyl 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]acetate
CID 80742234
3-[[5-(ethylamino)-4-nitrothiophen-2-yl]sulfonylamino]propanamide
CID 80747104
N-(2-aminopropyl)-5-chloro-4-nitrothiophene-2-sulfonamide
CID 80742338

Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]pentanamide?
The IUPAC name of 5-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]pentanamide (CID 106235500) is 5-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]pentanamide.
What is the SMILES notation for 5-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]pentanamide?
The canonical SMILES for 5-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]pentanamide is NC(=O)CCCCNS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1.
What is the InChIKey of 5-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]pentanamide?
The InChIKey is FFDFDCJXKNPCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O5S2/c10-9-6(13(15)16)5-8(19-9)20(17,18)12-4-2-1-3-7(11)14/h5,12H,1-4H2,(H2,11,14).
What are the key properties of 5-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]pentanamide?
5-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]pentanamide has a molecular weight of 341.80 g/mol, XLogP of 1.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]pentanamide is sourced from PubChem (CID 106235500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).