4-bromo-N-[(1S,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide

C17H21BrN2O3S2 — CID 30889010

IUPAC4-bromo-N-[(1S,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccc(Br)cc1)[C@@H](c1cccs1)N1CCOCC1
InChIInChI=1S/C17H21BrN2O3S2/c1-13(19-25(21,22)15-6-4-14(18)5-7-15)17(16-3-2-12-24-16)20-8-10-23-11-9-20/h2-7,12-13,17,19H,8-11H2,1H3/t13-,17-/m0/s1
InChIKeyDIFJNWIOMFPIJD-GUYCJALGSA-N
MW445.40 g/mol
LogP3.25
Rot. Bonds6

About 4-bromo-N-[(1S,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide

4-bromo-N-[(1S,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide (PubChem CID 30889010) has the molecular formula C17H21BrN2O3S2 and a molecular weight of 445.40 g/mol. Its IUPAC name is 4-bromo-N-[(1S,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(1S,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide
PubChem CID30889010
Molecular FormulaC17H21BrN2O3S2
Molecular Weight445.40 g/mol
Exact Mass444.02
IUPAC Name4-bromo-N-[(1S,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccc(Br)cc1)[C@@H](c1cccs1)N1CCOCC1
InChIInChI=1S/C17H21BrN2O3S2/c1-13(19-25(21,22)15-6-4-14(18)5-7-15)17(16-3-2-12-24-16)20-8-10-23-11-9-20/h2-7,12-13,17,19H,8-11H2,1H3/t13-,17-/m0/s1
InChIKeyDIFJNWIOMFPIJD-GUYCJALGSA-N
XLogP3.25
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide
CID 7110846
N-[(1S,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide
CID 7110842
4-fluoro-N-[(1S,2R)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide
CID 7110860
N-[(1R,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzenesulfonamide
CID 7110868
4-chloro-N-[(1S,2S)-1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide
CID 7099199
4-fluoro-N-[(1S,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide
CID 30889057
1-(4-bromophenyl)-3-[(1S,2R)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]thiourea
CID 30889189
4-chloro-N-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide
CID 30622327
4-nitro-N-[(1R,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide
CID 30889062
4-chloro-N-[(1R,2S)-1-morpholin-4-yl-1-phenylpropan-2-yl]benzenesulfonamide
CID 2328593
4-chloro-N-[(1S,2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide
CID 41044087
N-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzenesulfonamide
CID 30889039

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1S,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[(1S,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide (CID 30889010) is 4-bromo-N-[(1S,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(1S,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(1S,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide is C[C@H](NS(=O)(=O)c1ccc(Br)cc1)[C@@H](c1cccs1)N1CCOCC1.
What is the InChIKey of 4-bromo-N-[(1S,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide?
The InChIKey is DIFJNWIOMFPIJD-GUYCJALGSA-N. The full InChI is InChI=1S/C17H21BrN2O3S2/c1-13(19-25(21,22)15-6-4-14(18)5-7-15)17(16-3-2-12-24-16)20-8-10-23-11-9-20/h2-7,12-13,17,19H,8-11H2,1H3/t13-,17-/m0/s1.
What are the key properties of 4-bromo-N-[(1S,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide?
4-bromo-N-[(1S,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide has a molecular weight of 445.40 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(1S,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide is sourced from PubChem (CID 30889010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).