5-bromo-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]thiophene-2-sulfonamide

C18H22BrN3O4S2 — CID 3240566

IUPAC5-bromo-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]thiophene-2-sulfonamide
SMILESCOc1ccccc1N1CCN(C(=O)CCNS(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C18H22BrN3O4S2/c1-26-15-5-3-2-4-14(15)21-10-12-22(13-11-21)17(23)8-9-20-28(24,25)18-7-6-16(19)27-18/h2-7,20H,8-13H2,1H3
InChIKeyVDONDWSMBOZBSS-UHFFFAOYSA-N
MW488.43 g/mol
LogP2.54
Rot. Bonds7

About 5-bromo-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]thiophene-2-sulfonamide

5-bromo-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]thiophene-2-sulfonamide (PubChem CID 3240566) has the molecular formula C18H22BrN3O4S2 and a molecular weight of 488.43 g/mol. Its IUPAC name is 5-bromo-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]thiophene-2-sulfonamide
PubChem CID3240566
Molecular FormulaC18H22BrN3O4S2
Molecular Weight488.43 g/mol
Exact Mass487.02
IUPAC Name5-bromo-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]thiophene-2-sulfonamide
SMILESCOc1ccccc1N1CCN(C(=O)CCNS(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C18H22BrN3O4S2/c1-26-15-5-3-2-4-14(15)21-10-12-22(13-11-21)17(23)8-9-20-28(24,25)18-7-6-16(19)27-18/h2-7,20H,8-13H2,1H3
InChIKeyVDONDWSMBOZBSS-UHFFFAOYSA-N
XLogP2.54
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.43
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2,5-Dimethylthiophen-3-yl)sulfonyl]-4-(2-methoxyphenyl)piperazine
CID 1520541
5-Bromo-N-{2-[4-(2-methoxyphenyl)piperazin-1-YL]-2-oxoethyl}thiophene-2-sulfonamide
CID 15988692
N-(4-Methoxyphenyl)-2-(N-methyl5-bromothiophene-2-sulfonamido)acetamide
CID 15995263
1-(5-Bromo-thiophen-2-ylmethyl)-4-(2-methoxy-phenyl)-piperazine
CID 1376848
N-cyclohexyl-2-(2-methoxy-N-thiophen-2-ylsulfonylanilino)acetamide
CID 2089888
N-tert-butyl-2-(2-methoxy-N-thiophen-2-ylsulfonylanilino)acetamide
CID 2437957
3-{4-[(4-bromophenyl)sulfonyl]piperazin-1-yl}-N-(2-ethoxyphenyl)propanamide
CID 3239555
5-bromo-N-{3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl}thiophene-2-sulfonamide
CID 3241609
N~1~-{2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl}-N~3~-(thien-2-ylsulfonyl)-beta-alaninamide
CID 3242229
N-[1-[4-(2-methoxyphenyl)-1-piperazinyl]-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide
CID 5310496
5-Bromo-N-{2-[4-(4-methoxyphenyl)piperazin-1-YL]-2-oxoethyl}thiophene-2-sulfonamide
CID 15988696
2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 15989652

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]thiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]thiophene-2-sulfonamide (CID 3240566) is 5-bromo-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]thiophene-2-sulfonamide is COc1ccccc1N1CCN(C(=O)CCNS(=O)(=O)c2ccc(Br)s2)CC1.
What is the InChIKey of 5-bromo-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]thiophene-2-sulfonamide?
The InChIKey is VDONDWSMBOZBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O4S2/c1-26-15-5-3-2-4-14(15)21-10-12-22(13-11-21)17(23)8-9-20-28(24,25)18-7-6-16(19)27-18/h2-7,20H,8-13H2,1H3.
What are the key properties of 5-bromo-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]thiophene-2-sulfonamide?
5-bromo-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]thiophene-2-sulfonamide has a molecular weight of 488.43 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]thiophene-2-sulfonamide is sourced from PubChem (CID 3240566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).