N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide

C18H22ClFN2O3S3 — CID 55361057

IUPACN-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
SMILESCCN(Cc1ccc(Cl)s1)C(=O)C(CCSC)NS(=O)(=O)c1ccccc1F
InChIInChI=1S/C18H22ClFN2O3S3/c1-3-22(12-13-8-9-17(19)27-13)18(23)15(10-11-26-2)21-28(24,25)16-7-5-4-6-14(16)20/h4-9,15,21H,3,10-12H2,1-2H3
InChIKeyKJROEUHPNBMLFQ-UHFFFAOYSA-N
MW465.04 g/mol
LogP3.99
Rot. Bonds10

About N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide

N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide (PubChem CID 55361057) has the molecular formula C18H22ClFN2O3S3 and a molecular weight of 465.04 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
PubChem CID55361057
Molecular FormulaC18H22ClFN2O3S3
Molecular Weight465.04 g/mol
Exact Mass464.05
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
SMILESCCN(Cc1ccc(Cl)s1)C(=O)C(CCSC)NS(=O)(=O)c1ccccc1F
InChIInChI=1S/C18H22ClFN2O3S3/c1-3-22(12-13-8-9-17(19)27-13)18(23)15(10-11-26-2)21-28(24,25)16-7-5-4-6-14(16)20/h4-9,15,21H,3,10-12H2,1-2H3
InChIKeyKJROEUHPNBMLFQ-UHFFFAOYSA-N
XLogP3.99
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.04
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-bromothiophen-2-yl)methyl]-2-[(2-fluorophenyl)sulfonylamino]-N-methyl-4-methylsulfanylbutanamide
CID 55360534
N-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 55361039
2-(benzenesulfonamido)-N,N-diethyl-4-methylsulfanylbutanamide
CID 51149693
N-(4-fluorophenyl)-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 55333970
N-(4-butylphenyl)-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 24537921
2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-(thiophen-3-ylmethyl)butanamide
CID 55689276
N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-(thiophen-2-ylsulfonylamino)propanamide
CID 55909310
2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-(1,3-thiazol-2-yl)butanamide
CID 55335123
(2S)-2-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 61144815
2-[(2-fluorophenyl)sulfonylamino]-N-(6-methyl-2-pyridinyl)-4-methylsulfanylbutanamide
CID 24687371
(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-(6-methyl-2-pyridinyl)-4-methylsulfanylbutanamide
CID 26873336
2-fluoro-N-[1-[4-(4-methylpentanoyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
CID 55975657

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide (CID 55361057) is N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide is CCN(Cc1ccc(Cl)s1)C(=O)C(CCSC)NS(=O)(=O)c1ccccc1F.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide?
The InChIKey is KJROEUHPNBMLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN2O3S3/c1-3-22(12-13-8-9-17(19)27-13)18(23)15(10-11-26-2)21-28(24,25)16-7-5-4-6-14(16)20/h4-9,15,21H,3,10-12H2,1-2H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide?
N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide has a molecular weight of 465.04 g/mol, XLogP of 3.99, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide is sourced from PubChem (CID 55361057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).