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

C17H20BrFN2O3S3 — CID 55360534

IUPACN-[(5-bromothiophen-2-yl)methyl]-2-[(2-fluorophenyl)sulfonylamino]-N-methyl-4-methylsulfanylbutanamide
SMILESCSCCC(NS(=O)(=O)c1ccccc1F)C(=O)N(C)Cc1ccc(Br)s1
InChIInChI=1S/C17H20BrFN2O3S3/c1-21(11-12-7-8-16(18)26-12)17(22)14(9-10-25-2)20-27(23,24)15-6-4-3-5-13(15)19/h3-8,14,20H,9-11H2,1-2H3
InChIKeyOJKLQQNXQIBMHH-UHFFFAOYSA-N
MW495.46 g/mol
LogP3.71
Rot. Bonds9

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

N-[(5-bromothiophen-2-yl)methyl]-2-[(2-fluorophenyl)sulfonylamino]-N-methyl-4-methylsulfanylbutanamide (PubChem CID 55360534) has the molecular formula C17H20BrFN2O3S3 and a molecular weight of 495.46 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-2-[(2-fluorophenyl)sulfonylamino]-N-methyl-4-methylsulfanylbutanamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-2-[(2-fluorophenyl)sulfonylamino]-N-methyl-4-methylsulfanylbutanamide
PubChem CID55360534
Molecular FormulaC17H20BrFN2O3S3
Molecular Weight495.46 g/mol
Exact Mass493.98
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-2-[(2-fluorophenyl)sulfonylamino]-N-methyl-4-methylsulfanylbutanamide
SMILESCSCCC(NS(=O)(=O)c1ccccc1F)C(=O)N(C)Cc1ccc(Br)s1
InChIInChI=1S/C17H20BrFN2O3S3/c1-21(11-12-7-8-16(18)26-12)17(22)14(9-10-25-2)20-27(23,24)15-6-4-3-5-13(15)19/h3-8,14,20H,9-11H2,1-2H3
InChIKeyOJKLQQNXQIBMHH-UHFFFAOYSA-N
XLogP3.71
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.46
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 55361057
(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-methyl-4-methylsulfanyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]butanamide
CID 135954327
N-(4-fluorophenyl)-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 55333970
(2S)-N-[(5-bromothiophen-2-yl)methyl]-2-[(2-fluorophenyl)sulfonylamino]propanamide
CID 32777538
N-[3-(2-fluoro-N-methylanilino)propyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 55954994
2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-(thiophen-3-ylmethyl)butanamide
CID 55689276
2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-(1,3-thiazol-2-yl)butanamide
CID 55335123
(2R)-2-[(2-fluorophenyl)sulfonylamino]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-methylsulfanylbutanamide
CID 41136094
2-[(5-bromothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43235784
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
4-amino-N-[(5-bromothiophen-2-yl)methyl]-N,2-dimethylbutanamide
CID 115156082

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2-[(2-fluorophenyl)sulfonylamino]-N-methyl-4-methylsulfanylbutanamide?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2-[(2-fluorophenyl)sulfonylamino]-N-methyl-4-methylsulfanylbutanamide (CID 55360534) is N-[(5-bromothiophen-2-yl)methyl]-2-[(2-fluorophenyl)sulfonylamino]-N-methyl-4-methylsulfanylbutanamide.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-2-[(2-fluorophenyl)sulfonylamino]-N-methyl-4-methylsulfanylbutanamide?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-2-[(2-fluorophenyl)sulfonylamino]-N-methyl-4-methylsulfanylbutanamide is CSCCC(NS(=O)(=O)c1ccccc1F)C(=O)N(C)Cc1ccc(Br)s1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-2-[(2-fluorophenyl)sulfonylamino]-N-methyl-4-methylsulfanylbutanamide?
The InChIKey is OJKLQQNXQIBMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrFN2O3S3/c1-21(11-12-7-8-16(18)26-12)17(22)14(9-10-25-2)20-27(23,24)15-6-4-3-5-13(15)19/h3-8,14,20H,9-11H2,1-2H3.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-2-[(2-fluorophenyl)sulfonylamino]-N-methyl-4-methylsulfanylbutanamide?
N-[(5-bromothiophen-2-yl)methyl]-2-[(2-fluorophenyl)sulfonylamino]-N-methyl-4-methylsulfanylbutanamide has a molecular weight of 495.46 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-2-[(2-fluorophenyl)sulfonylamino]-N-methyl-4-methylsulfanylbutanamide is sourced from PubChem (CID 55360534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).