3-[(2S)-2-(4-bromophenyl)morpholin-4-yl]-4-cyanobenzenesulfonamide

C17H16BrN3O3S — CID 100675315

IUPAC3-[(2S)-2-(4-bromophenyl)morpholin-4-yl]-4-cyanobenzenesulfonamide
SMILESN#Cc1ccc(S(N)(=O)=O)cc1N1CCO[C@@H](c2ccc(Br)cc2)C1
InChIInChI=1S/C17H16BrN3O3S/c18-14-4-1-12(2-5-14)17-11-21(7-8-24-17)16-9-15(25(20,22)23)6-3-13(16)10-19/h1-6,9,17H,7-8,11H2,(H2,20,22,23)/t17-/m1/s1
InChIKeyWZRFYJHNXVDMDV-QGZVFWFLSA-N
MW422.30 g/mol
LogP2.55
Rot. Bonds3

About 3-[(2S)-2-(4-bromophenyl)morpholin-4-yl]-4-cyanobenzenesulfonamide

3-[(2S)-2-(4-bromophenyl)morpholin-4-yl]-4-cyanobenzenesulfonamide (PubChem CID 100675315) has the molecular formula C17H16BrN3O3S and a molecular weight of 422.30 g/mol. Its IUPAC name is 3-[(2S)-2-(4-bromophenyl)morpholin-4-yl]-4-cyanobenzenesulfonamide.

Molecular Properties

Compound Name3-[(2S)-2-(4-bromophenyl)morpholin-4-yl]-4-cyanobenzenesulfonamide
PubChem CID100675315
Molecular FormulaC17H16BrN3O3S
Molecular Weight422.30 g/mol
Exact Mass421.01
IUPAC Name3-[(2S)-2-(4-bromophenyl)morpholin-4-yl]-4-cyanobenzenesulfonamide
SMILESN#Cc1ccc(S(N)(=O)=O)cc1N1CCO[C@@H](c2ccc(Br)cc2)C1
InChIInChI=1S/C17H16BrN3O3S/c18-14-4-1-12(2-5-14)17-11-21(7-8-24-17)16-9-15(25(20,22)23)6-3-13(16)10-19/h1-6,9,17H,7-8,11H2,(H2,20,22,23)/t17-/m1/s1
InChIKeyWZRFYJHNXVDMDV-QGZVFWFLSA-N
XLogP2.55
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.30
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-(4-bromophenyl)morpholin-4-yl]-4-cyanobenzenesulfonamide?
The IUPAC name of 3-[(2S)-2-(4-bromophenyl)morpholin-4-yl]-4-cyanobenzenesulfonamide (CID 100675315) is 3-[(2S)-2-(4-bromophenyl)morpholin-4-yl]-4-cyanobenzenesulfonamide.
What is the SMILES notation for 3-[(2S)-2-(4-bromophenyl)morpholin-4-yl]-4-cyanobenzenesulfonamide?
The canonical SMILES for 3-[(2S)-2-(4-bromophenyl)morpholin-4-yl]-4-cyanobenzenesulfonamide is N#Cc1ccc(S(N)(=O)=O)cc1N1CCO[C@@H](c2ccc(Br)cc2)C1.
What is the InChIKey of 3-[(2S)-2-(4-bromophenyl)morpholin-4-yl]-4-cyanobenzenesulfonamide?
The InChIKey is WZRFYJHNXVDMDV-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H16BrN3O3S/c18-14-4-1-12(2-5-14)17-11-21(7-8-24-17)16-9-15(25(20,22)23)6-3-13(16)10-19/h1-6,9,17H,7-8,11H2,(H2,20,22,23)/t17-/m1/s1.
What are the key properties of 3-[(2S)-2-(4-bromophenyl)morpholin-4-yl]-4-cyanobenzenesulfonamide?
3-[(2S)-2-(4-bromophenyl)morpholin-4-yl]-4-cyanobenzenesulfonamide has a molecular weight of 422.30 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-(4-bromophenyl)morpholin-4-yl]-4-cyanobenzenesulfonamide is sourced from PubChem (CID 100675315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).