5-[(octanoylamino)methyl]thiophene-2-sulfonyl chloride

C13H20ClNO3S2 — CID 43173393

IUPAC5-[(octanoylamino)methyl]thiophene-2-sulfonyl chloride
SMILESCCCCCCCC(=O)NCc1ccc(S(=O)(=O)Cl)s1
InChIInChI=1S/C13H20ClNO3S2/c1-2-3-4-5-6-7-12(16)15-10-11-8-9-13(19-11)20(14,17)18/h8-9H,2-7,10H2,1H3,(H,15,16)
InChIKeyQQQPGJRUALKVTB-UHFFFAOYSA-N
MW337.89 g/mol
LogP3.65
Rot. Bonds9

About 5-[(octanoylamino)methyl]thiophene-2-sulfonyl chloride

5-[(octanoylamino)methyl]thiophene-2-sulfonyl chloride (PubChem CID 43173393) has the molecular formula C13H20ClNO3S2 and a molecular weight of 337.89 g/mol. Its IUPAC name is 5-[(octanoylamino)methyl]thiophene-2-sulfonyl chloride.

Molecular Properties

Compound Name5-[(octanoylamino)methyl]thiophene-2-sulfonyl chloride
PubChem CID43173393
Molecular FormulaC13H20ClNO3S2
Molecular Weight337.89 g/mol
Exact Mass337.06
IUPAC Name5-[(octanoylamino)methyl]thiophene-2-sulfonyl chloride
SMILESCCCCCCCC(=O)NCc1ccc(S(=O)(=O)Cl)s1
InChIInChI=1S/C13H20ClNO3S2/c1-2-3-4-5-6-7-12(16)15-10-11-8-9-13(19-11)20(14,17)18/h8-9H,2-7,10H2,1H3,(H,15,16)
InChIKeyQQQPGJRUALKVTB-UHFFFAOYSA-N
XLogP3.65
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.89
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(5-bromothiophen-2-yl)methyl]pentanamide
CID 60738185
N-[[4-[(octanoylamino)methyl]phenyl]methyl]octanamide
CID 3350050
3-propoxy-N-[(5-sulfamoylthiophen-2-yl)methyl]propanamide
CID 62714959
5-[[(4-bromobenzoyl)amino]methyl]thiophene-2-sulfonyl chloride
CID 43363006
5-[[(4-fluorobenzoyl)amino]methyl]thiophene-2-sulfonyl chloride
CID 43363004
N-[[2-[(tricosanoylamino)methyl]phenyl]methyl]tricosanamide
CID 101291084
5-[2-(2-ethylhexanoylamino)ethyl]thiophene-2-sulfonyl chloride
CID 43125512
N-[[4-(chloromethyl)phenyl]methyl]heptanamide
CID 107233492
7-amino-N-[(5-methylthiophen-2-yl)methyl]heptanamide
CID 55029800
6-amino-N-[(5-methylthiophen-2-yl)methyl]hexanamide
CID 62058651
N-[(4-bromothiophen-2-yl)methyl]dodecanamide
CID 65426710
4-[3-(hexanoylamino)propyl]benzenesulfonyl chloride
CID 60906285

Frequently Asked Questions

What is the IUPAC name of 5-[(octanoylamino)methyl]thiophene-2-sulfonyl chloride?
The IUPAC name of 5-[(octanoylamino)methyl]thiophene-2-sulfonyl chloride (CID 43173393) is 5-[(octanoylamino)methyl]thiophene-2-sulfonyl chloride.
What is the SMILES notation for 5-[(octanoylamino)methyl]thiophene-2-sulfonyl chloride?
The canonical SMILES for 5-[(octanoylamino)methyl]thiophene-2-sulfonyl chloride is CCCCCCCC(=O)NCc1ccc(S(=O)(=O)Cl)s1.
What is the InChIKey of 5-[(octanoylamino)methyl]thiophene-2-sulfonyl chloride?
The InChIKey is QQQPGJRUALKVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO3S2/c1-2-3-4-5-6-7-12(16)15-10-11-8-9-13(19-11)20(14,17)18/h8-9H,2-7,10H2,1H3,(H,15,16).
What are the key properties of 5-[(octanoylamino)methyl]thiophene-2-sulfonyl chloride?
5-[(octanoylamino)methyl]thiophene-2-sulfonyl chloride has a molecular weight of 337.89 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(octanoylamino)methyl]thiophene-2-sulfonyl chloride is sourced from PubChem (CID 43173393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).