3-(5-bromothiophen-2-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]prop-2-enamide

C18H19BrN2O3S2 — CID 76863683

IUPAC3-(5-bromothiophen-2-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(Br)s1)NCc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C18H19BrN2O3S2/c19-17-9-5-15(25-17)6-10-18(22)20-13-14-3-7-16(8-4-14)26(23,24)21-11-1-2-12-21/h3-10H,1-2,11-13H2,(H,20,22)
InChIKeyZFXHLAKHJNXGBA-UHFFFAOYSA-N
MW455.40 g/mol
LogP3.62
Rot. Bonds6

About 3-(5-bromothiophen-2-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]prop-2-enamide

3-(5-bromothiophen-2-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]prop-2-enamide (PubChem CID 76863683) has the molecular formula C18H19BrN2O3S2 and a molecular weight of 455.40 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]prop-2-enamide
PubChem CID76863683
Molecular FormulaC18H19BrN2O3S2
Molecular Weight455.40 g/mol
Exact Mass454.00
IUPAC Name3-(5-bromothiophen-2-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(Br)s1)NCc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C18H19BrN2O3S2/c19-17-9-5-15(25-17)6-10-18(22)20-13-14-3-7-16(8-4-14)26(23,24)21-11-1-2-12-21/h3-10H,1-2,11-13H2,(H,20,22)
InChIKeyZFXHLAKHJNXGBA-UHFFFAOYSA-N
XLogP3.62
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.40
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-tert-butylphenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]prop-2-enamide
CID 108759256
(E)-3-(5-bromothiophen-2-yl)-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]prop-2-enamide
CID 55745505
N-[3-(azepan-1-yl)propyl]-3-(5-bromothiophen-2-yl)prop-2-enamide
CID 76858426
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]prop-2-enamide
CID 55798240
(E)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-3-phenylprop-2-enamide
CID 30505444
2,2,2-trifluoro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 108759219
(E)-3-(4-chlorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]prop-2-enamide
CID 108759157
N-prop-2-enyl-N'-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]oxamide
CID 17248850
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 46798350
2-oxo-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-2-pyrrolidin-1-ylacetamide
CID 17248916
2,2-dimethyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
CID 51198880
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2-hydroxyethyl)prop-2-enamide
CID 78783033

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophen-2-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]prop-2-enamide?
The IUPAC name of 3-(5-bromothiophen-2-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]prop-2-enamide (CID 76863683) is 3-(5-bromothiophen-2-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]prop-2-enamide.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]prop-2-enamide?
The canonical SMILES for 3-(5-bromothiophen-2-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]prop-2-enamide is O=C(C=Cc1ccc(Br)s1)NCc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 3-(5-bromothiophen-2-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]prop-2-enamide?
The InChIKey is ZFXHLAKHJNXGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O3S2/c19-17-9-5-15(25-17)6-10-18(22)20-13-14-3-7-16(8-4-14)26(23,24)21-11-1-2-12-21/h3-10H,1-2,11-13H2,(H,20,22).
What are the key properties of 3-(5-bromothiophen-2-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]prop-2-enamide?
3-(5-bromothiophen-2-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]prop-2-enamide has a molecular weight of 455.40 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-2-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 76863683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).