3-(4-bromothiophen-2-yl)-N-[(1S,2S)-1-(4-methylphenyl)-2-methylsulfonylpropyl]propanamide

C18H22BrNO3S2 — CID 124890247

IUPAC3-(4-bromothiophen-2-yl)-N-[(1S,2S)-1-(4-methylphenyl)-2-methylsulfonylpropyl]propanamide
SMILESCc1ccc([C@H](NC(=O)CCc2cc(Br)cs2)[C@H](C)S(C)(=O)=O)cc1
InChIInChI=1S/C18H22BrNO3S2/c1-12-4-6-14(7-5-12)18(13(2)25(3,22)23)20-17(21)9-8-16-10-15(19)11-24-16/h4-7,10-11,13,18H,8-9H2,1-3H3,(H,20,21)/t13-,18+/m0/s1
InChIKeyQBWGCSMXEDYRKX-SCLBCKFNSA-N
MW444.42 g/mol
LogP4.04
Rot. Bonds7

About 3-(4-bromothiophen-2-yl)-N-[(1S,2S)-1-(4-methylphenyl)-2-methylsulfonylpropyl]propanamide

3-(4-bromothiophen-2-yl)-N-[(1S,2S)-1-(4-methylphenyl)-2-methylsulfonylpropyl]propanamide (PubChem CID 124890247) has the molecular formula C18H22BrNO3S2 and a molecular weight of 444.42 g/mol. Its IUPAC name is 3-(4-bromothiophen-2-yl)-N-[(1S,2S)-1-(4-methylphenyl)-2-methylsulfonylpropyl]propanamide.

Molecular Properties

Compound Name3-(4-bromothiophen-2-yl)-N-[(1S,2S)-1-(4-methylphenyl)-2-methylsulfonylpropyl]propanamide
PubChem CID124890247
Molecular FormulaC18H22BrNO3S2
Molecular Weight444.42 g/mol
Exact Mass443.02
IUPAC Name3-(4-bromothiophen-2-yl)-N-[(1S,2S)-1-(4-methylphenyl)-2-methylsulfonylpropyl]propanamide
SMILESCc1ccc([C@H](NC(=O)CCc2cc(Br)cs2)[C@H](C)S(C)(=O)=O)cc1
InChIInChI=1S/C18H22BrNO3S2/c1-12-4-6-14(7-5-12)18(13(2)25(3,22)23)20-17(21)9-8-16-10-15(19)11-24-16/h4-7,10-11,13,18H,8-9H2,1-3H3,(H,20,21)/t13-,18+/m0/s1
InChIKeyQBWGCSMXEDYRKX-SCLBCKFNSA-N
XLogP4.04
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-bromothiophen-2-yl)-N-[1-(4-ethoxyphenyl)ethyl]propanamide
CID 86897384
(2R)-2-[3-(4-bromothiophen-2-yl)propanoylamino]-3-methylbutanoic acid
CID 119368217
2-[3-(4-bromothiophen-2-yl)propanoylamino]-4-methylpentanoic acid
CID 119188027
3-(4-bromothiophen-2-yl)-N-(1,3-dihydroxypropan-2-yl)propanamide
CID 131963103
2,5-dimethyl-N-[(1S,2S)-1-(4-methylphenyl)-2-methylsulfonylpropyl]furan-3-carboxamide
CID 125140638
(2R)-2-[3-(4-bromothiophen-2-yl)propanoylamino]-3-phenylpropanoic acid
CID 119366912
N-(3-aminobutyl)-3-(4-bromothiophen-2-yl)propanamide;hydrochloride
CID 119499711
2-[[3-(4-bromothiophen-2-yl)propanoylamino]methyl]-4-methylpentanoic acid
CID 119252765
3-[(4-bromothiophen-2-yl)methylamino]-N-propan-2-ylpropanamide
CID 60762193
N-[1-(3-bromophenyl)ethyl]-3-thiophen-2-ylpropanamide
CID 75871633
N-(2-amino-1-cyclohexylethyl)-3-(4-bromothiophen-2-yl)propanamide
CID 119592141
N-(1-amino-2,4-dimethylpentan-2-yl)-3-(4-bromothiophen-2-yl)propanamide;hydrochloride
CID 119600366

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromothiophen-2-yl)-N-[(1S,2S)-1-(4-methylphenyl)-2-methylsulfonylpropyl]propanamide?
The IUPAC name of 3-(4-bromothiophen-2-yl)-N-[(1S,2S)-1-(4-methylphenyl)-2-methylsulfonylpropyl]propanamide (CID 124890247) is 3-(4-bromothiophen-2-yl)-N-[(1S,2S)-1-(4-methylphenyl)-2-methylsulfonylpropyl]propanamide.
What is the SMILES notation for 3-(4-bromothiophen-2-yl)-N-[(1S,2S)-1-(4-methylphenyl)-2-methylsulfonylpropyl]propanamide?
The canonical SMILES for 3-(4-bromothiophen-2-yl)-N-[(1S,2S)-1-(4-methylphenyl)-2-methylsulfonylpropyl]propanamide is Cc1ccc([C@H](NC(=O)CCc2cc(Br)cs2)[C@H](C)S(C)(=O)=O)cc1.
What is the InChIKey of 3-(4-bromothiophen-2-yl)-N-[(1S,2S)-1-(4-methylphenyl)-2-methylsulfonylpropyl]propanamide?
The InChIKey is QBWGCSMXEDYRKX-SCLBCKFNSA-N. The full InChI is InChI=1S/C18H22BrNO3S2/c1-12-4-6-14(7-5-12)18(13(2)25(3,22)23)20-17(21)9-8-16-10-15(19)11-24-16/h4-7,10-11,13,18H,8-9H2,1-3H3,(H,20,21)/t13-,18+/m0/s1.
What are the key properties of 3-(4-bromothiophen-2-yl)-N-[(1S,2S)-1-(4-methylphenyl)-2-methylsulfonylpropyl]propanamide?
3-(4-bromothiophen-2-yl)-N-[(1S,2S)-1-(4-methylphenyl)-2-methylsulfonylpropyl]propanamide has a molecular weight of 444.42 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromothiophen-2-yl)-N-[(1S,2S)-1-(4-methylphenyl)-2-methylsulfonylpropyl]propanamide is sourced from PubChem (CID 124890247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).